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All sourcesNASA NTRSDOE OSTI
DOE OSTI2024

The Atacama Cosmology Telescope: R eionization kSZ trispectrum methodology and limits

Patchy reionization generates kinematic Sunyaev–Zel’dovich (kSZ) anisotropies in the cosmic microwave background (CMB). Large-scale velocity perturbations along the line of sight modulate the small-scale kSZ power spectrum, leading to a trispectrum (or four-point function) in the CMB that depends on the physics of reionization. We investigate the challenges in detecting this trispectrum and use tools developed for CMB lensing, such as realization-dependent bias subtraction and cross-correlation based estimators, to counter uncertainties in the instrumental noise and assumed CMB power spectrum. We also find that both lensing and extragalactic foregrounds can impart larger trispectrum contributions than the reionization kSZ signal. We present a range of mitigation methods for both of these sources of contamination, validated on microwave-sky simulations. We use ACT DR6 and Planck data to calculate an upper limit on the reionization kSZ trispectrum from a measurement dominated by foregrounds. The upper limit is about 50 times the signal predicted from recent simulations.

cosmic background radiation↗
DOE OSTI2024

Simulating image coaddition with the Nancy Grace Roman Space Telescope – I. Simulation methodology and general results

The upcoming Nancy Grace Roman Space Telescope will carry out a wide-area survey in the near-infrared. A key science objective is the measurement of cosmic structure via weak gravitational lensing. Roman data will be undersampled, which introduces new challenges in the measurement of source galaxy shapes; a potential solution is to use linear algebra-based coaddition techniques such as imcom that combine multiple undersampled images to produce a single oversampled output mosaic with a desired ‘target’ point spread function (PSF). We present here an initial application of imcom to 0.64 square degrees of simulated Roman data, based on the Roman branch of the Legacy Survey of Space and Time (LSST) Dark Energy Science Collaboration (DESC) Data Challenge 2 (DC2) simulation. We show that imcom runs successfully on simulated data that includes features such as plate scale distortions, chip gaps, detector defects, and cosmic ray masks. We simultaneously propagate grids of injected sources and simulated noise fields as well as the full simulation. We quantify the residual deviations of the PSF from the target (the ‘leakage’), as well as noise properties of the output images; we discuss how the overall tiling pattern as well as Moiré patterns appear in the final leakage and noise maps. We include appendices on interpolation algorithms and the interaction of undersampling with image processing operations that may be of broader applicability. The companion paper (‘Paper II’) explores the implications for weak lensing analyses.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2025

The XMM Cluster Survey: automating the estimation of hydrostatic mass for large samples of galaxy clusters – I. Methodology, validation, and application to the SDSSRM-XCS sample

ABSTRACT We describe features of the X-ray: Generate and Analyse (xga) open-source software package that have been developed to facilitate automated hydrostatic mass ($M_{\rm hydro}$) measurements from XMM X-ray observations of clusters of galaxies. This includes describing how xga measures global, and radial, X-ray properties of galaxy clusters. We then demonstrate the reliability of xga by comparing simple X-ray properties, namely the X-ray temperature and gas mass, with published values presented by the XMM Cluster Survey (XCS), the Ultimate XMM eXtragaLactic survey project (XXL), and the Local Cluster Substructure Survey (LoCuSS). xga measured values for temperature are, on average, within 1 per cent of the values reported in the literature for each sample. xga gas masses for XXL clusters are shown to be ${\sim }$10 per cent lower than previous measurements (though the difference is only significant at the $\sim 1.8\sigma$ level), LoCuSS $R_{2500}$ and $R_{500}$ gas mass re-measurements are 3 per cent and 7 per cent lower, respectively (representing 1.5$\sigma$ and 3.5$\sigma$ differences). Like-for-like comparisons of hydrostatic mass are made to LoCuSS results, which show that our measurements are $10{\pm }3~{{\rm per\ cent}}$ ($19{\pm }7~{{\rm per\ cent}}$) higher for $R_{2500}$ ($R_{500}$). The comparison between $R_{500}$ masses shows significant scatter. Finally, we present new $M_{\rm hydro}$ measurements for 104 clusters from the Sloan Digital Sky Survey (SDSS) DR8 redMaPPer XCS sample (SDSSRM-XCS). Our SDSSRM-XCS hydrostatic mass measurements are in good agreement with multiple literature estimates, and represent one of the largest samples of consistently measured hydrostatic masses. We have demonstrated that xga is a powerful tool for X-ray analysis of clusters; it will render complex-to-measure X-ray properties accessible to non-specialists.

Turner, D. J. (ORCID:0000000196581396)↗
DOE OSTI2018

Emulating galaxy clustering and galaxy–galaxy lensing into the deeply non-linear regime: methodology, information, and forecasts

The combination of galaxy–galaxy lensing (GGL) with galaxy clustering is one of the most promising routes to determining the amplitude of matter clustering at low redshifts. Here, we show that extending clustering+GGL analyses from the linear regime down to |${\sim } 0.5 \, h^{-1}$| Mpc scales increases their constraining power considerably, even after marginalizing over a flexible model of non-linear galaxy bias. Using a grid of cosmological N -body simulations, we construct a Taylor-expansion emulator that predicts the galaxy autocorrelation ξ gg ( r ) and galaxy-matter cross-correlation ξ gm ( r ) as a function of σ 8 , Ω m , and halo occupation distribution (HOD) parameters, which are allowed to vary with large-scale environment to represent possible effects of galaxy assembly bias. We present forecasts for a fiducial case that corresponds to BOSS LOWZ galaxy clustering and SDSS-depth weak lensing (effective source density ~0.3 arcmin -2 ). Using tangential shear and projected correlation function measurements over |$0.5 \le r_\mathrm{ p} \le 30 \, h^{-1}$| Mpc yields a 2 per cent constraint on the parameter combination |$\sigma _8\Omega _\mathrm{ m}^{0.6}$| , a factor of two better than a constraint that excludes non-linear scales ( |$r_\mathrm{ p} \gt 2 \, h^{-1}$| Mpc, |$4 \, h^{-1}$| Mpc for γ t , |$w$| p ). Much of this improvement comes from the non-linear clustering information, which breaks degeneracies among HOD parameters. Increasing the effective source density to 3 arcmin -2 sharpens the constraint on |$\sigma _8\Omega _\mathrm{ m}^{0.6}$| by a further factor of two. With robust modelling into the non-linear regime, low-redshift measurements of matter clustering at the 1-per cent level with clustering+GGL alone are well within reach of current data sets such as those provided by the Dark Energy Survey.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2021

New Approach Methodology for Assessing Inhalation Risks of a Contact Respiratory Cytotoxicant: Computational Fluid Dynamics-Based Aerosol Dosimetry Modeling for Cross-Species and In Vitro Comparisons

Regulatory agencies are considering alternative approaches to assessing inhalation toxicity that utilizes in vitro studies with human cells and in silico modeling in lieu of additional animal studies. In support of this goal, computational fluid-particle dynamics models were developed to estimate site-specific deposition of inhaled aerosols containing the fungicide, chlorothalonil, in the rat and human for comparisons to prior rat inhalation studies and new human in vitro studies. Under bioassay conditions, the deposition was predicted to be greatest at the front of the rat nose followed by the anterior transitional epithelium and larynx corresponding to regions most sensitive to local contact irritation and cytotoxicity. For humans, simulations of aerosol deposition covering potential occupational or residential exposures (1–50 µm diameter) were conducted using nasal and oral breathing. Aerosols in the 1–5 µm range readily penetrated the deep region of the human lung following both oral and nasal breathing. Under actual use conditions (aerosol formulations >10 µm), the majority of deposited doses were in the upper conducting airways. Beyond the nose or mouth, the greatest deposition in the pharynx, larynx, trachea, and bronchi was predicted for aerosols in the 10–20 µm size range. Only small amounts of aerosols >20 µm penetrated past the pharyngeal region. Using the ICRP clearance model, local retained tissue dose metrics including maximal concentrations and areas under the curve were calculated for each airway region following repeated occupational exposures. These results are directly comparable with benchmark doses from in vitro toxicity studies in human cells leading to estimated human equivalent concentrations that reduce the reliance on animals for risk assessments.

63 RADIATION, THERMAL, AND OTHER ENVIRON. POLLUTAN↗
DOE OSTI2025

Combining Machine Learning and Comparative Effectiveness Methodology to Study Primary Care Pharmacotherapy Pathways for Veterans With Depression

Our objective is to demonstrate an innovative method combining machine learning with comparative effectiveness research techniques and to investigate a hitherto unstudied question about the effectiveness of common prescribing patterns. For Operation Enduring Freedom/Operation Iraqi Freedom veterans with major depressive disorder, we generate pharmacotherapy pathways (of antidepressants) using process mining and machine learning. We select the medication episodes that were started at subtherapeutic doses by the first assigned primary care physician and observe the paths that those medication episodes follow. Using 2-stage least squares, we test the effectiveness of starting at a low dose and staying low for longer versus ramping up fast while balancing observable and unobservable characteristics of patients and providers through instrumental variables. We leverage predetermined provider practice patterns as instruments. We collected outpatient pharmacy data for selective serotonin reuptake inhibitors and selective norepinephrine reuptake inhibitors, patient and provider characteristics (as control variables), and the instruments for our cohort. All data were extracted for the period between 2006 and 2020. There is a statistically significant positive effect (0.68, 95% CI 0.11–1.25) of “ramping up fast” on engagement in care. When we examine the effect of “ramping up slow”, we see an insignificant negative impact on engagement in care (−0.82, 95% CI −1.89 to 0.25). As expected, the probability of drop-out also seems to have a negative effect on engagement in care (−0.39, 95% CI −0.94 to 0.17). We further validate these results by testing with medication possession ratios calculated periodically as an alternative engagement in care metric. Our findings contradict the “Start low, go slow” adage, indicating that ramping up the dose of an antidepressant faster has a significantly positive effect on engagement in care for our population.

60 APPLIED LIFE SCIENCES↗
DOE OSTI2015

Wide-field lensing mass maps from Dark Energy Survey science verification data: Methodology and detailed analysis

Weak gravitational lensing allows one to reconstruct the spatial distribution of the projected mass density across the sky. These “mass maps” provide a powerful tool for studying cosmology as they probe both luminous and dark matter. In this paper, we present a weak lensing mass map reconstructed from shear measurements in a 139 deg 2 area from the Dark Energy Survey (DES) science verification data. We compare the distribution of mass with that of the foreground distribution of galaxies and clusters. The overdensities in the reconstructed map correlate well with the distribution of optically detected clusters. We demonstrate that candidate superclusters and voids along the line of sight can be identified, exploiting the tight scatter of the cluster photometric redshifts. We cross-correlate the mass map with a foreground magnitude-limited galaxy sample from the same data. Our measurement gives results consistent with mock catalogs from N-body simulations that include the primary sources of statistical uncertainties in the galaxy, lensing, and photo-z catalogs. The statistical significance of the cross-correlation is at the 6.8σ level with 20 arcminute smoothing. We find that the contribution of systematics to the lensing mass maps is generally within measurement uncertainties. In this study, we analyze less than 3% of the final area that will be mapped by the DES; the tools and analysis techniques developed in this paper can be applied to forthcoming larger data sets from the survey.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2016

Joint analysis of galaxy-galaxy lensing and galaxy clustering: Methodology and forecasts for Dark Energy Survey

The joint analysis of galaxy-galaxy lensing and galaxy clustering is a promising method for inferring the growth function of large scale structure. Our analysis will be carried out on data from the Dark Energy Survey (DES), with its measurements of both the distribution of galaxies and the tangential shears of background galaxies induced by these foreground lenses. We develop a practical approach to modeling the assumptions and systematic effects affecting small scale lensing, which provides halo masses, and large scale galaxy clustering. Introducing parameters that characterize the halo occupation distribution (HOD), photometric redshift uncertainties, and shear measurement errors, we study how external priors on different subsets of these parameters affect our growth constraints. Degeneracies within the HOD model, as well as between the HOD and the growth function, are identified as the dominant source of complication, with other systematic effects sub-dominant. The impact of HOD parameters and their degeneracies necessitate the detailed joint modeling of the galaxy sample that we employ. Finally, we conclude that DES data will provide powerful constraints on the evolution of structure growth in the universe, conservatively/optimistically constraining the growth function to 7.9%/4.8% with its first-year data that covered over 1000 square degrees, and to 3.9%/2.3% with its full five-year data that will survey 5000 square degrees, including both statistical and systematic uncertainties.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2020

Coordinate transformation methodology for simulating quasistatic elastoplastic solids

Molecular dynamics simulations frequently employ periodic boundary conditions where the positions of the periodic images are manipulated in order to apply deformation to the material sample. For example, Lees-Edwards conditions use moving periodic images to apply simple shear. Here, we examine the problem of precisely comparing this type of simulation to continuum solid mechanics. We employ a hypo-elastoplastic mechanical model, and develop a projection method to enforce quasi-static equilibrium. We introduce a simulation framework that uses a fixed Cartesian computational grid on a reference domain, and imposes deformation via a time-dependent coordinate transformation to the physical domain. As a test case for our method, we consider the evolution of shear bands in a bulk metallic glass using the shear transformation zone theory of amorphous plasticity. We examine the growth of shear bands in simple shear and pure shear conditions as a function of the initial preparation of the bulk metallic glass.

74 ATOMIC AND MOLECULAR PHYSICS↗
DOE OSTI2024

Optimization Methodology of Polar Direct-Drive Illumination for the National Ignition Facility

Improved laser illumination uniformity drives shocks and implosions to create more extreme high energy density environments. Predominantly, the geometry of experiments that can be performed is dictated by the layout of beams at laser facilities, limiting inter-facility and multiscale investigations. This Letter presents the first automated, algorithmic approach for generating illumination configurations for high energy density experiments. The method is demonstrated in comparison to a polar direct drive solid target experiment at the National Ignition Facility. The new illumination configuration is simulated to create greater than ×3 higher peak pressure and almost ×2 higher density by maintaining better shock uniformity. Furthermore, the optimization process is performed with reduced computational expense and isotropic plasma profiles, while accounting for the impact of cross-beam energy transfer.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2020

K-space algorithmic reconstruction (KAREN): a robust statistical methodology to separate Bragg and diffuse scattering

Diffuse scattering occurring in the Bragg diffraction pattern of a long-range-ordered structure represents local deviation from the governing regular lattice. However, interpreting the real-space structure from the diffraction pattern presents a significant challenge because of the dramatic difference in intensity between the Bragg and diffuse components of the total scattering function. In contrast to the sharp Bragg diffraction, the diffuse signal has generally been considered to be a weak expansive or continuous background signal. In this paper, using 1D and 2D models, it is demonstrated that diffuse scattering in fact consists of a complex array of high-frequency features that must not be averaged into a low-frequency background signal. To evaluate the actual diffuse scattering effectively, an algorithm has been developed that uses robust statistics and traditional signal processing techniques to identify Bragg peaks as signal outliers which can be removed from the overall scattering data and then replaced by statistically valid fill values. This method, described as a 'K-space algorithmic reconstruction' (KAREN), can identify Bragg reflections independent of prior knowledge of a system's unit cell. KAREN does not alter any data other than that in the immediate vicinity of the Bragg reflections, and reconstructs the diffuse component surrounding the Bragg peaks without introducing discontinuities which induce Fourier ripples or artifacts from underfilling `punched' voids. The KAREN algorithm for reconstructing diffuse scattering provides demonstrably better resolution than can be obtained from previously described punch-and-fill methods. The superior structural resolution obtained using the KAREN method is demonstrated by evaluating the complex ordered diffuse scattering observed from the neutron diffraction of a single plastic crystal of CBr 4 using pair distribution function analysis.

36 MATERIALS SCIENCE↗
DOE OSTI2019

Pump–probe experimental methodology at the Linac Coherent Light Source

Experimental methods that use free-electron laser (FEL) sources that can deliver short X-ray pulses below a 10 fs pulse duration and traditional optical lasers are ideal tools for pump–probe experiments. However, these new methods also come with a unique set of challenges, such as how to accurately determine temporal overlap between two sources at the femtosecond scale and how to correct for the pulse-to-pulse beam property fluctuations of the FEL light derived from the self-amplified spontaneous emission process. Over the past several years of performing pump–probe experiments at the Linac Coherent Light Source (LCLS), new methods and tools have been developed to improve the ways experimental timing is measured, monitored and scanned. The aim of this article is to present an overview of the most commonly used techniques at LCLS to perform pump–probe-type experiments.

47 OTHER INSTRUMENTATION↗
DOE OSTI2024

Exploration of Novel Neuromorphic Methodologies for Materials Applications

Many of today's most interesting questions involve understanding and interpreting complex relationships within graph-based structures. For instance, in materials science, predicting material properties often relies on analyzing the intricate network of atomic interactions. Graph neural networks (GNNs) have emerged as a popular approach for these tasks; however, they suffer from limitations such as inefficient hardware utilization and over-smoothing. Recent advancements in neuromorphic computing offer promising solutions to these challenges. In this work, we evaluate two such neuromorphic strategies known as reservoir computing and hyperdimensional computing. We compare the performance of both approaches for bandgap classification and regression using a subset of the Materials Project dataset. Our results indicate recent advances in hyperdimensional computing can be applied effectively to better represent molecular graphs.

Gobin, Derek [George Mason University, Virginia]↗