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NASA NTRS2000

Shape-dependent control of cell growth, differentiation, and apoptosis: switching between attractors in cell regulatory networks

Development of characteristic tissue patterns requires that individual cells be switched locally between different phenotypes or "fates;" while one cell may proliferate, its neighbors may differentiate or die. Recent studies have revealed that local switching between these different gene programs is controlled through interplay between soluble growth factors, insoluble extracellular matrix molecules, and mechanical forces which produce cell shape distortion. Although the precise molecular basis remains unknown, shape-dependent control of cell growth and function appears to be mediated by tension-dependent changes in the actin cytoskeleton. However, the question remains: how can a generalized physical stimulus, such as cell distortion, activate the same set of genes and signaling proteins that are triggered by molecules which bind to specific cell surface receptors. In this article, we use computer simulations based on dynamic Boolean networks to show that the different cell fates that a particular cell can exhibit may represent a preprogrammed set of common end programs or "attractors" which self-organize within the cell's regulatory networks. In this type of dynamic network model of information processing, generalized stimuli (e.g., mechanical forces) and specific molecular cues elicit signals which follow different trajectories, but eventually converge onto one of a small set of common end programs (growth, quiescence, differentiation, apoptosis, etc.). In other words, if cells use this type of information processing system, then control of cell function would involve selection of preexisting (latent) behavioral modes of the cell, rather than instruction by specific binding molecules. Importantly, the results of the computer simulation closely mimic experimental data obtained with living endothelial cells. The major implication of this finding is that current methods used for analysis of cell function that rely on characterization of linear signaling pathways or clusters of genes with common activity profiles may overlook the most critical features of cellular information processing which normally determine how signal specificity is established and maintained in living cells. Copyright 2000 Academic Press.

Review↗

DOE OSTI2022

Cross-correlation of Dark Energy Survey Year 3 lensing data with ACT and P l a n c k thermal Sunyaev-Zel’dovich effect observations. II. Modeling and constraints on halo pressure profiles

Hot, ionized gas leaves an imprint on the cosmic microwave background via the thermal Sunyaev-Zel’dovich (tSZ) effect. The cross-correlation of gravitational lensing (which traces the projected mass) with the tSZ effect (which traces the projected gas pressure) is a powerful probe of the thermal state of ionized baryons throughout the Universe and is sensitive to effects such as baryonic feedback. In a companion paper (Gatti et al. Phys. Rev. D 105, 123525 (2022)), we present tomographic measurements and validation tests of the cross-correlation between Galaxy shear measurements from the first three years of observations of the Dark Energy Survey and tSZ measurements from a combination of Atacama Cosmology Telescope and Planck observations. In this work, we use the same measurements to constrain models for the pressure profiles of halos across a wide range of halo mass and redshift. We find evidence for reduced pressure in low-mass halos, consistent with predictions for the effects of feedback from active Galactic nuclei. We infer the hydrostatic mass bias (B ≡ M 500c /M SZ from our measurements, finding B = 1.8 ± 0.1 when adopting the Planck-preferred cosmological parameters. We additionally find that our measurements are consistent with a nonzero redshift evolution of B, with the correct sign and sufficient magnitude to explain the mass bias necessary to reconcile cluster count measurements with the Planck-preferred cosmology. Our analysis introduces a model for the impact of intrinsic alignments (IAs) of galaxy shapes on the shear-tSZ correlation. We show that IA can have a significant impact on these correlations at current noise levels.

79 ASTRONOMY AND ASTROPHYSICS↗

DOE OSTI2024

Weak Gravitational Lensing around Low Surface Brightness Galaxies in the DES Year 3 Data

We present galaxy-galaxy lensing measurements using a sample of low surface brightness galaxies (LSBGs) drawn from the Dark Energy Survey Year 3 (Y3) data as lenses. LSBGs are diffuse galaxies with a surface brightness dimmer than the ambient night sky. These dark-matter-dominated objects are intriguing due to potentially unusual formation channels that lead to their diffuse stellar component. Given the faintness of LSBGs, using standard observational techniques to characterize their total masses proves challenging. Weak gravitational lensing, which is less sensitive to the stellar component of galaxies, could be a promising avenue to estimate the masses of LSBGs. Our LSBG sample consists of 23,790 galaxies separated into red and blue color types at g - i ≥ 0.60 and g - i < 0.60 , respectively. Combined with the DES Y3 shear catalog, we measure the tangential shear around these LSBGs and find signal-to-noise ratios of 6.67 for the red sample, 2.17 for the blue sample, and 5.30 for the full sample. We use the clustering redshifts method to obtain redshift distributions for the red and blue LSBG samples. Assuming all red LSBGs are satellites, we fit a simple model to the measurements and estimate the host halo mass of these LSBGs to be log(M host /M ⊙ ) = $12.98^{+0.10}_{-0.11}$. We place a 95% upper bound on the subhalo mass at log(M sub /M ⊙ ) < 11.51. By contrast, we assume the blue LSBGs are centrals, and place a 95% upper bound on the halo mass at log(M host /M ⊙ ) < 11.84. We find that the stellar-to-halo mass ratio of the LSBG samples is consistent with that of the general galaxy population. This work illustrates the viability of using weak gravitational lensing to constrain the halo masses of LSBGs.

79 ASTRONOMY AND ASTROPHYSICS↗

NASA NTRS2001

Thermodynamic Behavior of Nano-sized Gold Clusters on the (001) Surface

We have studied thermal expansion of the surface layers of the hexagonally reconstructed Au (001) surface using a classical Molecular Dynamics (MD) simulation technique with an Embedded Atomic Method (EAM) type many-body potential. We find that the top-most hexagonal layer contracts as temperature increases, whereas the second layer expands or contracts depending on the system size. The magnitude of expansion coefficient of the top layer is much larger than that of the other layers. The calculated thermal expansion coefficients of the top-most layer are about -4.93 x 10(exp -5)Angstroms/Kelvin for the (262 x 227)Angstrom cluster and -3.05 x 10(exp -5)Angstroms/Kelvin for (101 x 87)Angstrom cluster. The Fast Fourier Transform (FFT) image of the atomic density shows that there exists a rotated domain of the top-most hexagonal cluster with rotation angle close to 1 degree at temperature T less than 1000Kelvin. As the temperature increases this domain undergoes a surface orientational phase transition. These predictions are in good agreement with previous phenomenological theories and experimental studies.

Paik, Sun M.↗

DOE OSTI2020

The Most Metal-poor Stars in Omega Centauri (NGC 5139)

The most massive and complex globular clusters in the Galaxy are thought to have originated as the nuclear cores of now tidally disrupted dwarf galaxies, but the connection between globular clusters and dwarf galaxies is tenuous with the M54/Sagittarius system representing the only unambiguous link. The globular cluster Omega Centauri (ω Cen) is more massive and chemically diverse than M 54, and is thought to have been the nuclear star cluster of either the Sequoia or Gaia-Enceladus galaxy. Local Group dwarf galaxies with masses equivalent to these systems often host significant populations of very metal-poor stars ([Fe/H] < −2.5), and one might expect to find such objects in ω Cen. Using high-resolution spectra from Magellan-M2FS, we detected 11 stars in a targeted sample of 395 that have [Fe/H] ranging from −2.30 to −2.52. These are the most metal-poor stars discovered in the cluster, and are five times more metal-poor than ω Cen’s dominant population. However, these stars are not so metal-poor as to be unambiguously linked to a dwarf galaxy origin. The cluster’s metal-poor tail appears to contain two populations near [Fe/H] ∼ −2.1 and −2.4, which are very centrally concentrated but do not exhibit any peculiar kinematic signatures. Several possible origins for these stars are discussed.

79 ASTRONOMY AND ASTROPHYSICS↗

NASA NTRS1999

On the Unusually High Temperature of the Cluster of Galaxies 1E 0657-56

A recent X-ray observation of the cluster 1E 0657-56 (z = 0.296) with ASC,4 implied an unusually high temperature of approx. 17 keV. Such a high temperature would make it the hottest known cluster and severely constrain cosmological models since, in a Universe with critical density (Omega = 1) the probability of observing such a cluster is only approx. 4 x 10(exp -5). Here we test the robustness of this observational result since it has such important implications. We analysed the data using a variety of different data analysis methods and spectral analysis assumptions and find a temperature of approx. 11 - 12 keV in all cases, except for one class of spectral fits. These are fits in which the absorbing column density is fixed at the Galactic value. Using simulated data for a 12 keV cluster, we show that a high temperature of approx. 17 keV is artificially obtained if the true spectrum has a stronger low-energy cut-off than that for Galactic absorption only. The apparent extra absorption may be astrophysical in origin, (either intrinsic or line-of-sight), or it may be a problem with the low-energy CCD efficiency. Although significantly lower than previous measurements, this temperature of kT approx. 11 - 12 keV is still relatively high since only a few clusters have been found to have temperatures higher than 10 keV and the data therefore still present some difficulty for an Omega = 1 Universe. Our results will also be useful to anyone who wants to estimate the systematic errors involved in different methods of background subtraction of ASCA data for sources with similar signal-to-noise to that of the IE 0657-56 data reported here.

Yaqoob, Tahir↗

DOE OSTI2024

Role of Oxidizing Conditions in the Dispersion of Supported Platinum Nanoparticles Explored by Ab Initio Modeling

Achieving fine control over the dispersion of supported platinum nanoparticles (Pt) is a promising avenue to enhancing their catalytic activity and selectivity. Experimental observations suggest that exposing ceria-supported Pt nanoparticles to O 2 at 500 °C promotes their dispersion into smaller particles and eventually single atoms. The exact role of oxygen in this process is not yet well understood. Past density functional theory studies of ceria-supported Pt have typically narrowed their scope to single atoms and clusters of a few atoms. Herein, we combine several approaches and types of models in a consistent atomistic framework to evaluate the relative stability of ceria-supported Pt as a function of the degree of oxidation of Pt and of the particle size, ranging from single atoms to nanoparticles 1.5 nm of diameter. Finally, we find that the largest nanoparticles remain the thermodynamically most stable species on the lowest energy facet of ceria even under oxidizing conditions, suggesting that stronger adsorption sites are required to stabilize smaller clusters and single atoms and promote oxidative dispersion.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2020

First-principles coupled cluster theory of the electronic spectrum of transition metal dichalcogenides

The electronic properties of two-dimensional transition metal dichalcogenides (2D TMDs) have attracted much attention during the last decade. Here we show how a diagrammatic ab initio coupled cluster singles and doubles (CCSD) treatment paired with a careful thermodynamic limit extrapolation in two dimensions can be used to obtain converged band gaps for monolayer materials in the MoS 2 family. We find CCSD gaps to lie in the upper range of the spread of $\textit{GW}$ approximation based on density functional theory (DFT) simulations, and also find slightly higher effective hole masses compared to previous reports. We also investigate the ability of CCSD to describe trion states, finding a reasonable qualitative structure, but poor excitation energies due to the lack of screening of three-particle excitations in the effective Hamiltonian. Our study provides an independent high-level benchmark of the role of many-body effects in 2D TMDs and showcases the potential strengths and weaknesses of diagrammatic coupled cluster approaches for realistic materials.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗

DOE OSTI2021

Multiferroic ground states in free standing perovskite-based nanodots: a density functional theory study

In this work, we use density functional theory to investigate the possibility of polar and multiferroic states in free-standing, perovskite-based nanodots at the atomic limit of miniaturization: single unit cells with terminations which allow centro-symmetry. We consider both A-O and B-O 2 terminations for three families of nanodots: (i) A = Ba with B = Ti, Zr, and Hf; (ii) A = Ca and Sr with B = Ti; and (iii) A = Na and K with B = Nb. We find all A–O terminated dots to be non-polar and to exhibit cubic symmetry (except for K 8 NbO 6 ), regardless of the presence of ferroelectricity in the bulk. In contrast, all the B–O 2 terminated nanodots considered relax to a non-cubic ground state. Rather surprisingly, all of these structures exhibit polar ground states (except NaNb 8 O 12 ). We propose a new structural parameter, the cluster tolerance factor (CTF), to determine whether a particular chemistry will result in a polar ground state nanodot, analogous to the Goldschmidt factor for bulk ferroelectrics. In addition, we find that all A–O terminated (except Ca 8 TiO 6 ) and all polar B–O 2 terminated nanodots are magnetic, where none show magnetism in the bulk. As with bulk systems, multiferroicity in the B–O 2 terminated dots originates from separation between spin density in peripheral B atoms and polarity primarily caused by the off-center central A atom. Our findings stress that surface termination plays a crucial role in determining whether ferroelectricity is completely suppressed in perovskite-based materials at their limit of miniaturization.

36 MATERIALS SCIENCE↗

NASA NTRS1981

An evaluation of ISOCLS and CLASSY clustering algorithms for forest classification in northern Idaho

Both the iterative self-organizing clustering system (ISOCLS) and the CLASSY algorithms were applied to forest and nonforest classes for one 1:24,000 quadrangle map of northern Idaho and the classification and mapping accuracies were evaluated with 1:30,000 color infrared aerial photography. Confusion matrices for the two clustering algorithms were generated and studied to determine which is most applicable to forest and rangeland inventories in future projects. In an unsupervised mode, ISOCLS requires many trial-and-error runs to find the proper parameters to separate desired information classes. CLASSY tells more in a single run concerning the classes that can be separated, shows more promise for forest stratification than ISOCLS, and shows more promise for consistency. One major drawback to CLASSY is that important forest and range classes that are smaller than a minimum cluster size will be combined with other classes. The algorithm requires so much computer storage that only data sets as small as a quadrangle can be used at one time.

Werth, L. F.↗

DOE OSTI2020

Track Seeding and Labelling with Embedded-space Graph Neural Networks

To address the unprecedented scale of HL-LHC data, the Exa.TrkX project is investigating a variety of machine learning approaches to particle track reconstruction. The most promising of these solutions, graph neural networks (GNN), process the event as a graph that connects track measurements (detector hits corresponding to nodes) with candidate line segments between the hits (corresponding to edges). Detector information can be associated with nodes and edges, enabling a GNN to propagate the embedded parameters around the graph and predict node-, edge- and graph-level observables. Previously, message-passing GNNs have shown success in predicting doublet likelihood, and we here report updates on the state-of-the-art architectures for this task. In addition, the Exa.TrkX project has investigated innovations in both graph construction, and embedded representations, in an effort to achieve fully learned end-to-end track finding. Hence, we present a suite of extensions to the original model, with encouraging results for hitgraph classification. In addition, we explore increased performance by constructing graphs from learned representations which contain non-linear metric structure, allowing for efficient clustering and neighborhood queries of data points. We demonstrate how this framework fits in with both traditional clustering pipelines, and GNN approaches. The embedded graphs feed into high-accuracy doublet and triplet classifiers, or can be used as an end-to-end track classifier by clustering in an embedded space. A set of post-processing methods improve performance with knowledge of the detector physics. Finally, we present numerical results on the TrackML particle tracking challenge dataset, where our framework shows favorable results in both seeding and track finding.

46 INSTRUMENTATION RELATED TO NUCLEAR SCIENCE AND ↗

NASA NTRS2009

Understanding the Scalability of Bayesian Network Inference using Clique Tree Growth Curves

Bayesian networks (BNs) are used to represent and efficiently compute with multi-variate probability distributions in a wide range of disciplines. One of the main approaches to perform computation in BNs is clique tree clustering and propagation. In this approach, BN computation consists of propagation in a clique tree compiled from a Bayesian network. There is a lack of understanding of how clique tree computation time, and BN computation time in more general, depends on variations in BN size and structure. On the one hand, complexity results tell us that many interesting BN queries are NP-hard or worse to answer, and it is not hard to find application BNs where the clique tree approach in practice cannot be used. On the other hand, it is well-known that tree-structured BNs can be used to answer probabilistic queries in polynomial time. In this article, we develop an approach to characterizing clique tree growth as a function of parameters that can be computed in polynomial time from BNs, specifically: (i) the ratio of the number of a BN's non-root nodes to the number of root nodes, or (ii) the expected number of moral edges in their moral graphs. Our approach is based on combining analytical and experimental results. Analytically, we partition the set of cliques in a clique tree into different sets, and introduce a growth curve for each set. For the special case of bipartite BNs, we consequently have two growth curves, a mixed clique growth curve and a root clique growth curve. In experiments, we systematically increase the degree of the root nodes in bipartite Bayesian networks, and find that root clique growth is well-approximated by Gompertz growth curves. It is believed that this research improves the understanding of the scaling behavior of clique tree clustering, provides a foundation for benchmarking and developing improved BN inference and machine learning algorithms, and presents an aid for analytical trade-off studies of clique tree clustering using growth curves.

Mengshoel, Ole Jakob↗

DOE OSTI2023

On the Hunt for the Origins of the Orphan–Chenab Stream: Detailed Element Abundances with APOGEE and Gaia

Stellar streams in the Galactic halo are useful probes of the assembly of galaxies like the Milky Way. Many tidal stellar streams that have been found in recent years are accompanied by a known progenitor globular cluster or dwarf galaxy. However, the Orphan–Chenab (OC) stream is one case where a relatively narrow stream of stars has been found without a known progenitor. In an effort to find the parent of the OC stream, we use astrometry from the early third data release of ESA's Gaia mission (Gaia EDR3) and radial velocity information from the Sloan Digital Sky Survey (SDSS)-IV Apache Point Observatory Galactic Evolution Experiment (APOGEE) survey to find up to 13 stars that are likely members of the OC stream. We use the APOGEE survey to study the chemical nature (for up to 10 stars) of the OC stream in the α (O, Mg, Ca, Si, Ti, and S), odd-Z (Al, K, and V), Fe-peak (Fe, Ni, Mn, Co, and Cr), and neutron-capture (Ce) elemental groups. We find that the stars that make up the OC stream are not consistent with a monometallic population and have a median metallicity of -1.92 dex with a dispersion of 0.28 dex. Our results also indicate that the α elements are depleted compared to the known Milky Way populations and that its [Mg/Al] abundance ratio is not consistent with second-generation stars from globular clusters. The detailed chemical pattern of these stars, namely the [α/Fe]–[Fe/H] plane and the metallicity distribution, indicates that the OC stream progenitor is very likely to be a dwarf spheroidal galaxy with a mass of ~10 6 M ⊙ .

79 ASTRONOMY AND ASTROPHYSICS↗

NASA NTRS1994

The X-ray luminosity functions of Abell clusters from the Einstein Cluster Survey

We have derived the present epoch X-ray luminosity function of northern Abell clusters using luminosities from the Einstein Cluster Survey. The sample is sufficiently large that we can determine the luminosity function for each richness class separately with sufficient precision to study and compare the different luminosity functions. We find that, within each richness class, the range of X-ray luminosity is quite large and spans nearly a factor of 25. Characterizing the luminosity function for each richness class with a Schechter function, we find that the characteristic X-ray luminosity, L(sub *), scales with richness class as (L(sub *) varies as N(sub*)(exp gamma), where N(sub *) is the corrected, mean number of galaxies in a richness class, and the best-fitting exponent is gamma = 1.3 +/- 0.4. Finally, our analysis suggests that there is a lower limit to the X-ray luminosity of clusters which is determined by the integrated emission of the cluster member galaxies, and this also scales with richness class. The present sample forms a baseline for testing cosmological evolution of Abell-like clusters when an appropriate high-redshift cluster sample becomes available.

Burg, R.↗

DOE OSTI2022

Hubble Space Telescope Observations of GW170817: Complete Light Curves and the Properties of the Galaxy Merger of NGC 4993

We present the complete set of Hubble Space Telescope imaging of the binary neutron star merger GW170817 and its optical counterpart AT 2017gfo. Including deep template imaging in F814W, F110W, F140W, and F160W at 3.4 yr post-merger, we reanalyze the full light curve of AT 2017gfo across 12 bands from 5 to 1273 rest-frame days after merger. We obtain four new detections of the short γ-ray burst 170817A afterglow from 109 to 170 rest-frame days post-merger. These detections are consistent with the previously observed β = -0.6 spectral index in the afterglow light curve with no evidence for spectral evolution. We also analyze our limits in the context of kilonova afterglow or IR dust echo emission but find that our limits are not constraining for these models. We use the new data to construct deep optical and IR stacks, reaching limits of M = -6.3 to -4.6 mag, to analyze the local environment around AT 2017gfo and low surface brightness features in its host galaxy NGC 4993. We rule out the presence of any globular cluster at the position of AT 2017gfo to 2.3 × 10$^{4}$L$_{⊙}$, including those with the reddest V - H colors. Finally, we analyze the substructure of NGC 4993 in deep residual imaging and find shell features that extend up to 71."8 (14.2 kpc) from NGC 4993. The shells have a cumulative stellar mass of 6.3 × 10$^{8}$M$_{⊙}$, roughly 2% of NGC 4993, and mass-weighted ages of >3 Gyr. We conclude that it was unlikely that the GW170817 progenitor system formed in the galaxy merger.

79 ASTRONOMY AND ASTROPHYSICS↗

DOE OSTI2023

The Empirical Effect of Fleet Optimization on Synchronization and Rebound Effects in Heat Pump Water Heaters

Demand response is a growing concept in light of the internet of things and an increasing need for grid flexibility. Water heaters are one of the preferred devices for providing demand response for grid services and peak management due to their capability to store energy. The efficient use of water heaters for demand response requires consideration of the associated load effects such as synchronization of device schedules and rebound effect. These effects present a significant challenge. Despite the importance of the mentioned effects for water heater queuing and scheduling, there has been no effort to quantify and empirically validate their impact. This study attempts to address this gap by offering two methods - Ward clustering and Euclidean K-means - to evaluate the extent of synchronization in a fleet of 42 water heaters in Atlanta, GA. Using the aforementioned methods on the measured data, we find evidence of convergence of water heater loads as a result of optimization compared to an idle period and analyzed their impact.

demand response↗

DOE OSTI2022

Superradiance in alpha clustered mirror nuclei

Resonances in unstable quantum systems are radiating states that despite decaying overall normalization have a well-defined structure which is being balanced by outgoing radiation. Such an interplay between outgoing wave and internal quantum many-body dynamics leads to several unique effects. One of those is known as superradiance, or alignment, where due to decay or virtual coupling to the continuum the states undergo restructuring so that their wave functions align towards the decay channels thus facilitating the decay. This effect is well understood theoretically and is closely related to the fundamental properties of reaction physics. Direct observation of superradiance in open quantum many-body systems is difficult because it is hard to find identical complex quantum systems that are different only in their coupling to the continuum of reaction states describing the decay. Here we report this phenomenon in alpha cluster decays of mirror nuclei 18 O and 18 Ne.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗

DOE OSTI2025

Monolayer TiS 2 Nanosheets on Au(111)–Structural Characterization and Effect of Edge Stability for Shape Control

Transition metal dichalcogenides are promising alternatives to noble metal catalysts, e.g., for (photo-)activation of greenhouse gases or hydrogenations. Herein, a direct synthetic route for 2D TiS 2 nanosheets on Au(111) by titanium deposition in the presence of a mild, organic, non-oxidizing sulfur source is presented. High-resolution scanning tunneling microscopy (STM) is used to gain atomic-level insights into the TiS 2 nanosheet morphology. In contrast to the literature, this protocol gains mostly hexagonal and truncated triangular nanosheets with an increased edge contrast in STM, analog to metallic edge states in MoS 2 . Synchrotron-based photoelectron spectroscopy allows insights into compositional details, specifically to distinguish different S sites on the TiS 2 sheets and other S species on the sample. Further, a minimum size is identified (9 S atoms side length), which underlines the importance of moiré reconstructions for stress relief. The TiS 2 sheets coexist with [Au]Ti 1 S 3 clusters, in which a single gold atom is alloyed into the surface and capped by three S atoms. Together with the finding of a critical sheet size, this points toward on-surface Ostwald ripening as a relevant process in the sheet formation. Ab-initio calculations (density functional theory) underscore that the chemical potential of S is an essential descriptor to maintain shape control.

2D nanomaterials↗