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DOE OSTI2023

HLA Class I Supertype Classification Based on Structural Similarity

HLA class I proteins, a critical component in adaptive immunity, bind and present intracellular Ags to CD8+ T cells. The extreme polymorphism of HLA genes and associated peptide binding specificities leads to challenges in various endeavors, including neoantigen vaccine development, disease association studies, and HLA typing. Supertype classification, defined by clustering functionally similar HLA alleles, has proven helpful in reducing the complexity of distinguishing alleles. However, determining supertypes via experiments is impractical, and current in silico classification methods exhibit limitations in stability and functional relevance. In this study, by incorporating three-dimensional structures we present a method for classifying HLA class I molecules with improved breadth, accuracy, stability, and flexibility. Critical for these advances is our finding that structural similarity highly correlates with peptide binding specificity. The new classification should be broadly useful in peptide-based vaccine development and HLA–disease association studies.

59 BASIC BIOLOGICAL SCIENCES↗

NASA NTRS1994

Radio continuum polarimetric imaging of high redshift radio galaxies

Multifrequency images of total and polarized radio continuum emission from the two high redshift radio galaxies 0902+343 (z = 3.40) and 0647+415 (4C 41.17, z = 3.80) are presented. These images represent the most sensitive polarimetric study of high redshift ratio galaxies to date. The emission from both galaxies is substantially polarized, up to 30% in some regions, and both sources sit behind deep 'Faraday screens,' producing large rotation measures, over 10(exp 3) rad/sq. m in magnitude, and large rotation measure gradients across the sources. Such large rotation measures provide further evidence that high redshift radio galaxies are situated in very dense environments. Drawing the analogy to a class of low redshift powerful radio galaxies with similarly large rotation measures, we suggest that 0902+343 and 0647+415 are situated at the centers of dense, x-ray 'colling flow' clusters, and that the cluster gas is substantially magnetized. The remarkable similarity between the optical and radio morphologies of 0647+415 on scales as small as 0.1 sec is presented. We consider, and reject, both synchrotron and inverse Compton radiation as possible sources of the optical emission. We also consider both scattering of light out of a 'cone' of radiation from an obscured nucleus, and jet-induced star formation, and find that both models encounter difficulties in explaining this remarkably close radio-optical alignment. High resolution spectral index images reveal compact, flat spectrum components in both sources. We suggest that these components are the active nuclei of the galaxies. Lastly, high resolution images of 0902+343 show that the southernmost component forms a 'ring' of 0.2 sec radius. We discuss the possibility that this ring is the result of gravitational lensing, along the lines proposed by Kochanek & Lawrence (1990).

Carilli, C. L.↗

NASA NTRS2011

The Atacama Cosmology Telescope: A Measurement of the Primordial Power Spectrum

We present constraints on the primordial power spectrum of adiabatic fluctuations using data from the 2008 Southern Survey of the Atacama Cosmology Telescope (ACT). The angular resolution of ACT provides sensitivity to scales beyond l = 1000 for resolution of multiple peaks in the primordial temperature power spectrum, which enables us to probe the primordial power spectrum of adiabatic scalar perturbations with wavenumbers up to k approx. = 0.2 Mp/c. We find no evidence for deviation from power-law fluctuations over two decades in scale. Matter fluctuations inferred from the primordial temperature power spectrum evolve over cosmic time and can be used to predict the matter power spectrum at late times; we illustrate the overlap of the matter power inferred from CMB measurements (which probe the power spectrum in thc linear regime) with existing probes of galaxy clustering, cluster abundances and weak lensing constraints on the primordial power. This highlights the range of scales probed by current measurement.s of the matter power spectrum.

Hlozek, Renee↗

DOE OSTI2023

Evolution and feedback of AGN jets of different cosmic ray composition

Jet feedback from active galactic nuclei (AGN) is one of the most promising mechanisms for suppressing cooling flows in cool-core clusters. However, the composition of AGN jets and bubbles remains uncertain; they could be thermally dominated, or dominated by cosmic ray proton (CRp), cosmic ray electron (CRe), or magnetic energy. In this work, we investigate the evolution and feedback effects of CRp and CRe dominated jets by conducting 3D magnetohydrodynamic simulations of AGN jet-inflated bubbles in the intracluster medium using the FLASH code. We present the evolution of their energies, dynamics, and heating, and model their expected cavity-power versus radio-luminosity relation (P cav –L R ). We find that bubbles inflated by CRe dominated jets follow a very similar dynamical evolution to CRp dominated bubbles even though CRe within bubbles suffer significantly stronger synchrotron and inverse-Compton cooling. This is because, as CRe lose their energy, the jet-inflated bubbles quickly become thermally dominated within ∼30 Myr. Their total energy stops decreasing with CR energy and evolves similarly to CRp dominated bubbles. The ability of CRe and CRp dominated bubbles to heat the intracluster medium is also comparable; the cold gas formed via local thermal instabilities is well suppressed in both cases. The CRp and CRe bubbles follow different evolutionary trajectories on the P cav –L R plane, but the values are broadly consistent with observed ranges for FR-I sources. We also discuss observational techniques that have potential for constraining the composition of AGN jets and bubbles.

79 ASTRONOMY AND ASTROPHYSICS↗

DOE OSTI2022

Multicomponent Reactions Among Alkyl Isocyanides, sp Reactants, and sp 2 Carbon Cages

We explored the reactivity and substrate scope of the reactions among an alkyl isocyanide, an sp-hybridized reactant (i.e. alkyne or allene), and a carbon cage, as a new approach to functionalize fullerenes and metallofullerenes. Furthermore, this account summarizes the key findings in our recent published work, and some original data for the reaction involving an isocyanide, allenes, and metallofullerene Lu 3 N@C 80 .

36 MATERIALS SCIENCE↗

DOE OSTI2025

Environmental photosensitizers can exhibit enhanced actinic absorption in microhydrated clusters compared to solution

Brown carbon chromophores at environmental air-water interfaces often act as photosensitizers that absorb sunlight and subsequently transfer energy to nearby molecules, initiating a wide variety of chemical reactions. Despite their importance to understanding daytime chemistry at these airwater interfaces, little is known about the role of the solvation environment on the photophysical properties of these photosensitizers. In this work, we present a joint experimental-theoretical study of the vibrational and photophysical properties of microhydrated protonated and deprotonated 4-benzoylbenzoic acid (4-BBA), a key model system for environmental photosensitizers. We find that for protonated 4-BBAH + ∙(H 2 O) 0-1 , representing photosensitizers in very acidic conditions, a single bright state dominates the UV-Vis spectrum between 280 and 400 nm. Comparing the experimental UV-Vis spectra and quantum chemistry-predicted spectra of 4-BBA + ∙(H 2 O) 0-2 , we find that the degree of microhydration has little effect on the UV-Vis spectra or the orbitals of the dominant feature. For deprotonated 4-BBA ‒ , representing photosensitizers in basic conditions, quantum chemistry calculations predict that the UV-Vis spectra are ~3x weaker in intensity than the brightest 4-BBAH + ∙(H 2 O) 0-1 features and were not observed experimentally. Quantum chemistry calculations predict one dominant UV-Vis feature is present in the spectra of 4-BBA ‒ ∙(H 2 O) 0-2 , which exhibit minor shifts with degree of microhydration. While 4-BBA in bulk solution over a range of pH values has relatively weak absorption within the solar actinic region, we show that microhydrated 4-BBA has bright transitions within the actinic region. This indicates that the complex structure of environmental air-water interfaces can shift the absorption maximum of photosensitizers into the actinic region for enhanced absorption of sunlight and subsequent enhancement of photosensitizer-driven reactions.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2026

Activationof Oxygen Evolution Electrocatalysis viaReduced Ruthenium–Oxygen–Ruthenium Coordination

Noble metal oxides such as RuO2 are the state-of-the-art electrocatalysts for anodic reactions in acidic electrolytes, but their scarcity and moderate activity greatly limit emerging renewable energy technologies. Here, we show that oxidized overlayers of ruthenium on earth-abundant manganese oxide (MnO2/o-RuOx) nanocrystal supports exhibit Ru chemical states associated with reduced Ru–O–Ru coordination that enable dynamic switching of hydrogen bonding, with *OH intermediates hydrogen bonding to surface O and *OOH intermediates bonding to protruding RuOx clusters. The resulting electrocatalysts exhibit an overpotential of 218.9 ± 0.3 mV at 10 mA cm–2 for the oxygen evolution reaction in acid, corresponding to a 2425% increase in Ru mass activity compared to RuO2, enabling the construction of electrolyzers that achieved 3 A cm–2 at 1.646 V, 5.54 A cm–2 at 1.8 V, and exhibited over 3000-h stability at 100 mA cm–2. These findings motivate further efforts to develop nanomaterials that harness reduced Ru–O–Ru coordination to enable emerging renewable energy technologies.

58 GEOSCIENCES↗

DOE OSTI2026

Non-coding structural variants disrupt FOXG1 transcriptional regulation in early neurodevelopment

The FOXG1 transcription factor is a crucial regulator of embryonic brain development. Pathogenic FOXG1 variants cause FOXG1 syndrome. Although structural variants in the non-coding region downstream of FOXG1 have been reported in 38 individuals with similar characteristics, the regulatory pathomechanisms remain unknown. Here, we identify two non-coding structural variants in individuals with FOXG1 syndrome-like features, allowing us to delineate a ~ 124 kb commonly affected regulatory region. Using epigenomic profiling and in vivo enhancer assays, we characterize and validate regulatory elements within the commonly affected regulatory region and wider FOXG1 TAD. We see strong activation of previously validated forebrain enhancers, and identify an enhancer cluster and progenitor-specific enhancer region that are strongly activated during forebrain-directed neural progenitor cell differentiation, a process in which FOXG1 is an important regulator. Perturbation of these elements results in varying degrees of reduced FOXG1 transcription in forebrain neural progenitor cells and in population shifts within these cells, while removal of the TAD boundary leads to aberrant expression of the neighbouring PRKD1 gene. Our findings characterize enhancer and architectural elements essential for proper FOXG1 transcription during neurodevelopment, therefore improving variant interpretation in this region.

Hamerlinck, Lisa↗

DOE OSTI2020

Illuminating dark matter halo density profiles without subhaloes

Cold dark matter haloes consist of a relatively smooth dark matter component as well as a system of bound subhaloes. It is the prevailing practice to include all mass, including mass in subhaloes, in studies of halo density profiles in simulations. However, often in observational studies satellites are treated as having their own distinct dark matter density profiles in addition to the profile of the host. This difference can make comparisons between theoretical and observed results difficult. In this work, we investigate density profiles of the smooth components of host haloes by excluding mass contained within subhaloes. We find that the density profiles of the smooth halo component (without subhaloes) differ substantially from the conventional halo density profile, declining more rapidly at large radii. We also find that concentrations derived from smooth density profiles exhibit less scatter at fixed mass and a weaker mass dependence than standard concentrations. Both smooth and standard halo profiles can be described by a generalized Einasto profile, an Einasto profile with a modified central slope, with smaller residuals than either a Navarro–Frenk–White or Einasto profile. Furthermore, these results hold for both Milky Way-mass and cluster-mass haloes. This new characterization of smooth halo profiles can be useful for many analyses, such as lensing and dark matter annihilation, in which the smooth and clumpy components of a halo should be accounted for separately.

79 ASTRONOMY AND ASTROPHYSICS↗

DOE OSTI2022

HSC-XXL: Baryon budget of the 136 XXL groups and clusters

Abstract We present our determination of the baryon budget for an X-ray-selected XXL sample of 136 galaxy groups and clusters spanning nearly two orders of magnitude in mass (M500 ∼ 1013–1015 M⊙) and the redshift range 0 ≲ z ≲ 1. Our joint analysis is based on the combination of Hyper Suprime-Cam Subaru Strategic Program (HSC-SSP) weak-lensing mass measurements, XXL X-ray gas mass measurements, and HSC and Sloan Digital Sky Survey multiband photometry. We carry out a Bayesian analysis of multivariate mass-scaling relations of gas mass, galaxy stellar mass, stellar mass of brightest cluster galaxies (BCGs), and soft-band X-ray luminosity, by taking into account the intrinsic covariance between cluster properties, selection effect, weak-lensing mass calibration, and observational error covariance matrix. The mass-dependent slope of the gas mass–total mass (M500) relation is found to be $1.29_{-0.10}^{+0.16}$, which is steeper than the self-similar prediction of unity, whereas the slope of the stellar mass–total mass relation is shallower than unity; $0.85_{-0.09}^{+0.12}$. The BCG stellar mass weakly depends on cluster mass with a slope of $0.49_{-0.10}^{+0.11}$. The baryon, gas mass, and stellar mass fractions as a function of M500 agree with the results from numerical simulations and previous observations. We successfully constrain the full intrinsic covariance of the baryonic contents. The BCG stellar mass shows the larger intrinsic scatter at a given halo total mass, followed in order by stellar mass and gas mass. We find a significant positive intrinsic correlation coefficient between total (and satellite) stellar mass and BCG stellar mass and no evidence for intrinsic correlation between gas mass and stellar mass. All the baryonic components show no redshift evolution.

Akino, Daichi↗

DOE OSTI2024

Resurrecting Hitomi for Decaying Dark Matter and Forecasting Leading Sensitivity for XRISM

The Hitomi x-ray satellite mission carried unique high-resolution spectrometers that were set to revolutionize the search for sterile neutrino dark matter (DM) by looking for narrow x-ray lines arising from DM decays. Unfortunately, the satellite was lost shortly after launch, and to date the only analysis using Hitomi for DM decay used data taken towards the Perseus cluster. Here, in this work we present a significantly more sensitive search from an analysis of archival Hitomi data towards blank sky locations, searching for DM decaying in our own Milky Way. The recently launched XRISM satellite has nearly identical soft-x-ray spectral capabilities to Hitomi; we project the full-mission sensitivity of XRISM for analyses of their future blank-sky data, and we find that XRISM will have the leading sensitivity to decaying DM for masses between roughly 1 to 18 keV, with important implications for sterile neutrino and heavy axionlike particle DM scenarios.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗

DOE OSTI2024

CMB-S4: Iterative Internal Delensing and r Constraints

Abstract The tightest constraints on the tensor-to-scalar ratio r can only be obtained after removing a substantial fraction of the lensing B -mode sample variance. The planned Cosmic Microwave Background (CMB)-S4 experiment ( cmb-s4.org ) will remove the lensing B -mode signal internally by reconstructing the gravitational lenses from high-resolution observations. We document here a first lensing reconstruction pipeline able to achieve this optimally for arbitrary sky coverage. We make it part of a map-based framework to test CMB-S4 delensing performance and its constraining power on r , including inhomogeneous noise and two non-Gaussian Galactic polarized foreground models. The framework performs component separation of the high-resolution maps, followed by the construction of lensing B -mode templates, which are then included in a parametric small-aperture map cross-spectra-based likelihood for r . We find that the lensing reconstruction and framework achieve the expected performance, compatible with the target σ ( r ) ≃ 5 · 10 −4 in the absence of a tensor signal, after an effective removal of 92%–93% of the lensing B -mode variance, depending on the simulation set. The code for the lensing reconstruction can also be used for cross-correlation studies with large-scale structures, lensing spectrum reconstruction, cluster lensing, or other CMB lensing-related purposes. As part of our tests, we also demonstrate the joint optimal reconstruction of the lensing potential with the lensing curl potential mode at second order in the density fluctuations.

Astronomy & Astrophysics↗

DOE OSTI2024

A Study of the Merging Dwarf Galaxy VCC322

Abstract Galaxy interactions and mergers can enhance or reduce star formation, but a complete understanding of the involved processes is still lacking. The effect of dwarf galaxy mergers is even less clear than their massive counterpart. We present a study on a dwarf merger remnant in the Virgo cluster, VCC322, which might form a triple system with VCC334 and VCC319. We identify a prominent long and straight tail-like substructure that has a size comparable to its host galaxy VCC322. By comparing the color–color (g−rversusr−H) distribution with simple stellar population models, we infer that the metallicity and stellar age of this tail areZ ⋆ ∼ 0.02Z ⊙ andt ⋆ ∼ 10 Gyr, respectively. In VCC319, we find a sign of isophotal twisting. This suggests that VCC319 may be subject to tidal interaction. An analysis of the Sloan Digital Sky Survey optical spectra of VCC322 indicates mass- and light-weighted ages of about 10 9.8 yr and 10 7.5 yr, respectively, indicating an ongoing star formation activity. However, the star formation in VCC322 seems suppressed when compared to other star-forming dwarfs of comparable stellar masses. Our finding of shock excitation of optical emission lines indicates that interaction-induced shock may contribute to the heating of cold gas and suppression of star formation.

Astronomy & Astrophysics↗

NASA NTRS1995

Radio jet propagation and wide-angle tailed radio sources in merging galaxy cluster environments

The intracluster medium (ICM) within merging clusters of galaxies is likely to be in a violent or turbulent dynamical state which may have a significant effect on the evolution of cluster radio sources. We present results from a recent gas + N-body simulation of a cluster merger, suggesting that mergers can result in long-lived, supersonic bulk flows, as well as shocks, within a few hundred kiloparsecs of the core of the dominant cluster. These results have motivated our new two-dimensional and three-dimensional simulations of jet propagation in such environments. The first set of simulations models the ISM/ICM transition as a contact discontinuity with a strong velocity shear. A supersonic (M(sub j) = 6) jet crossing this discontinuity into an ICM with a transverse, supersonic wind bends continuously, becomes 'naked' on the upwind side, and forms a distended cocoon on the downwind side. In the case of a mildly supersonic jet (M(sub j) = 3), however, a shock is driven into the ISM and ISM material is pulled along with the jet into the ICM. Instabilities excited at the ISM/ICM interface result in the jet repeatedly pinching off and reestablishing itself in a series of 'disconnection events.' The second set of simulations deals with a jet encountering a shock in the merging cluster environment. A series of relatively high-resolution two-dimensional calculations is used to confirm earlier analysis predicting that the jet will not disrupt when the jet Mach number is greater than the shock Mach number. A jet which survives the encounter with the shock will decrease in radius and disrupt shortly thereafter as a result of the growth of Kelvin-Helmholtz instabilities. We also find, in disagreement with predictions, that the jet flaring angle decreases with increasing jet density. Finally, a three-dimensional simulation of a jet crossing an oblique shock gives rise to a morphology which resembles a wide-angle tailed radio source with the jet flaring at the shock and disrupting to form a long, turbulent tail which is dragged downstream by the preshock wind.

Loken, Chris↗

NASA NTRS1997

Advanced Signal Processing Methods Applied to Digital Mammography

The work reported here is on the extension of the earlier proposal of the same title, August 1994-June 1996. The report for that work is also being submitted. The work reported there forms the foundation for this work from January 1997 to September 1997. After the earlier work was completed there were a few items that needed to be completed prior to submission of a new and more comprehensive proposal for further research. Those tasks have been completed and two new proposals have been submitted, one to NASA, and one to Health & Human Services WS). The main purpose of this extension was to refine some of the techniques that lead to automatic large scale evaluation of full mammograms. Progress on each of the proposed tasks follows. Task 1: A multiresolution segmentation of background from breast has been developed and tested. The method is based on the different noise characteristics of the two different fields. The breast field has more power in the lower octaves and the off-breast field behaves similar to a wideband process, where more power is in the high frequency octaves. After the two fields are separated by lowpass filtering, a region labeling routine is used to find the largest contiguous region, the breast. Task 2: A wavelet expansion that can decompose the image without zero padding has been developed. The method preserves all properties of the power-of-two wavelet transform and does not add appreciably to computation time or storage. This work is essential for analysis of the full mammogram, as opposed to selecting sections from the full mammogram. Task 3: A clustering method has been developed based on a simple counting mechanism. No ROC analysis has been performed (and was not proposed), so we cannot finally evaluate this work without further support. Task 4: Further testing of the filter reveals that different wavelet bases do yield slightly different qualitative results. We cannot provide quantitative conclusions about this for all possible bases without further support. Task 5: Better modeling does indeed make an improvement in the detection output. After the proposal ended, we came up with some new theoretical explanations that helps in understanding when the D4 filter should be better. This work is currently in the review process. Task 6: N/A. This no longer applies in view of Tasks 4-5. Task 7: Comprehensive plans for further work have been completed. These plans are the subject of two proposals, one to NASA and one to HHS. These proposals represent plans for a complete evaluation of the methods for identifying normal mammograms, augmented with significant further theoretical work.

Stauduhar, Richard P.↗

NASA NTRS2018

Data Mining for Vortices on the Earth's Magnetosphere - Algorithm Application for Detection and Analysis

Unsteady processes in the solar wind– magnetosphere interaction, such as vortices developed at the magnetopause boundary by the Kelvin–Helmholtz instability, may contribute to the process of mass, momentum and energy transfer into the Earth’s magnetosphere. The research described in this paper validates an algorithm to automatically detect and characterize vortices based on velocity data from simulations. The vortex identification algorithm (VIA) systematically searches the 3-D velocity fields to identify critical points where the magnitude of the velocity vector vanishes. The velocity gradient tensor is computed and its invariants are used to assess vortex structure in the flow field. We use the Community Coordinated Modeling Center (CCMC) Runs on Request capability to create a series of model runs initialized from the conditions observed by the Cluster mission in the Hwang et al. (2011) analysis of Kelvin–Helmholtz vortices observed during southward interplanetary magnetic field (IMF) conditions. We analyze further the properties of the vortices found in the runs, including the velocity changes within their motion across the magnetosheath. We also demonstrate the potential of our tool to identify and characterize other transient features (e.g., flux transfer events, FTEs) with vortical internal structures. We find that the vortices are associated with flows on the magnetosheath side of the magnetopause that reach speeds greater than the solar wind speed at the bow shock.

Collado-Vega, Yaireska M.↗

DOE OSTI2025

Constraining gas motion and non-thermal pressure beyond the core of the Abell 2029 galaxy cluster with XRISM

We report on a detailed spectroscopic study of the gas dynamics and hydrostatic mass bias of the galaxy cluster Abell 2029, utilizing high-resolution observations from XRISM Resolve. Abell 2029, known for its cool core and relaxed X-ray morphology, provides an excellent opportunity to investigate the influence of gas motions beyond the central region. Expanding upon prior studies that revealed low turbulence and bulk motions within the core, our analysis covers regions out to the scale radius $R_{2500}$ (670 kpc) based on three radial pointings extending from the cluster center toward the northern side. We obtain accurate measurements of bulk and turbulent velocities along the line of sight. The results indicate that non-thermal pressure accounts for no more than 2% of the total pressure at all radii, with a gradual decrease outward. The observed radial trend differs from many numerical simulations, which often predict an increase in non-thermal pressure fraction at larger radii. These findings suggest that deviations from hydrostatic equilibrium are small, leading to a hydrostatic mass bias of around 2% across the observed area.

X-rays: galaxies: clusters↗

DOE OSTI2022

Using machine learning to identify extragalactic globular cluster candidates from ground-based photometric surveys of M87

Globular clusters (GCs) have been at the heart of many longstanding questions in many sub-fields of astronomy and, as such, systematic identification of GCs in external galaxies has immense impacts. In this study, we take advantage of M87’s well-studied GC system to implement supervised machine learning (ML) classification algorithms – specifically random forest and neural networks – to identify GCs from foreground stars and background galaxies, using ground-based photometry from the Canada–France–Hawaii Telescope (CFHT). We compare these two ML classification methods to studies of ‘human-selected’ GCs and find that the best-performing random forest model can reselect 61.2 per cent ± 8.0 per cent of GCs selected from HST data (ACSVCS) and the best-performing neural network model reselects 95.0 per cent ± 3.4 per cent. When compared to human-classified GCs and contaminants selected from CFHT data – independent of our training data – the best-performing random forest model can correctly classify 91.0 per cent ± 1.2 per cent and the best-performing neural network model can correctly classify 57.3 per cent ± 1.1 per cent. ML methods in astronomy have been receiving much interest as Vera C. Rubin Observatory prepares for first light. The observables in this study are selected to be directly comparable to early Rubin Observatory data and the prospects for running ML algorithms on the upcoming data set yields promising results.

79 ASTRONOMY AND ASTROPHYSICS↗