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Search indexed NASA NTRS and DOE OSTI research on propulsion, heat transfer, battery materials and energy systems. Follow report and document links to the original sources.

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At least 1,045 records · Page 58
All sourcesNASA NTRSDOE OSTI
DOE OSTI2025

Bridge connectivity effects on photoinduced ground-state electron spin polarization

Transient electron paramagnetic resonance (TREPR) spectroscopy has been used to probe photoinduced electron spin polarization in the recovered ground states of four radical-elaborated (CAT)Pt(bpy) donor-acceptor complexes (CAT = catechol; bpy = 4,4'-di-tert-butyl-2,2'-bipyridine). These complexes are comprised of one or two S = 1/2 nitronyl nitroxide radicals attached through different phenylethynyl bridges to the 3- or 3,6 positions of the CAT donor. In this paper, we demonstrate the effects of substitution patterns on the magnitude of the TREPR signal, thereby guiding future design principles for generating and understanding the origin of photoinduced electron spin polarization in these and related chromophores.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2020

A partially disordered region connects gene repression and activation functions of EZH2

Enhancer of Zeste Homolog 2 (EZH2) is the catalytic subunit of Polycomb Repressive Complex 2 (PRC2), which minimally requires two other subunits, EED and SUZ12, for enzymatic activity. EZH2 has been traditionally known to mediate histone H3K27 trimethylation, a hallmark of silent chromatin. Emerging evidence indicates that EZH2 also activates gene expression in cancer cells in a context distinct from canonical PRC2. The molecular mechanism underlying the functional conversion of EZH2 from a gene repressor to an activator is unclear. In this work, we show that EZH2 harbors a hidden, partially disordered transactivation domain (TAD) capable of interacting with components of active transcription machinery, mimicking archetypal acidic activators. The EZH2 TAD comprises the SRM (Stimulation-Responsive Motif) and SANT1 (SWI3, ADA2, N-CoR, and TFIIIB 1) regions that are normally involved in H3K27 methylation. The crystal structure of an EZH2–EED binary complex indicates that the EZH2 TAD mediates protein oligomerization in a noncanonical PRC2 context and is entirely sequestered. The EZH2 TAD can be unlocked by cancer-specific EZH2 phosphorylation events to undergo structural transitions that may enable subsequent transcriptional coactivator binding. The EZH2 TAD directly interacts with the transcriptional coactivator and histone acetyltransferase p300 and activates gene expression in a p300-dependent manner in cells. The corresponding TAD may also account for the gene activation function of EZH1, the paralog of EZH2. Distinct kinase signaling pathways that are known to abnormally convert EZH2 into a gene activator in cancer cells can now be understood in a common structural context of the EZH2 TAD.

59 BASIC BIOLOGICAL SCIENCES↗
DOE OSTI2023

Tree architecture: A strigolactone-deficient mutant reveals a connection between branching order and auxin gradient along the tree stem

Due to their long lifespan, trees and bushes develop higher order of branches in a perennial manner. In contrast to a tall tree, with a clearly defined main stem and branching order, a bush is shorter and has a less apparent main stem and branching pattern. To address the developmental basis of these two forms, we studied several naturally occurring architectural variants in silver birch (Betula pendula). Using a candidate gene approach, we identified a bushy kanttarelli variant with a loss-of-function mutation in the BpMAX1 gene required for strigolactone (SL) biosynthesis. While kanttarelli is shorter than the wild type (WT), it has the same number of primary branches, whereas the number of secondary branches is increased, contributing to its bush-like phenotype. To confirm that the identified mutation was responsible for the phenotype, we phenocopied kanttarelli in transgenic BpMAX1::RNAi birch lines. SL profiling confirmed that both kanttarelli and the transgenic lines produced very limited amounts of SL. Interestingly, the auxin (IAA) distribution along the main stem differed between WT and BpMAX1::RNAi. In the WT, the auxin concentration formed a gradient, being higher in the uppermost internodes and decreasing toward the basal part of the stem, whereas in the transgenic line, this gradient was not observed. Through modeling, we showed that the different IAA distribution patterns may result from the difference in the number of higher-order branches and plant height. Future studies will determine whether the IAA gradient itself regulates aspects of plant architecture.

59 BASIC BIOLOGICAL SCIENCES↗
DOE OSTI2026

Connecting collisional and photofragmentation resonances in the ungerade symmetry states of H 2

A recently developed energy-dependent frame transformation theory that incorporates both ionisation and dissociation channels of the H 2 molecule, is extended to treat the ungerade states that occur both in dissociative recombination and as the final state in ground state photoabsorption. The theoretical treatment includes the rotational degrees of freedom and is benchmarked against a two-dimensional model that can be solved with high accuracy and also compared with photoabsorption experiments. Analysis of the resulting spectra demonstrates how the same resonances appear in very different observables, often with quite different line shapes.

74 ATOMIC AND MOLECULAR PHYSICS↗
DOE OSTI2026

Connecting ground-state properties of 6 Li to each other and to scattering data

We examine the relationship between the asymptotic normalization coefficient (ANC) of 6 Li and other low-energy observables in the α–deuteron system. Our analysis uses a set of calculations carried out within the ab initio no core shell model with continuum (NCSMC) using a variety of inter-nucleon interactions and basis sizes, and yielding 6 Li deuteron separation energies between 1.3 and 1.8 MeV (Hebborn et al 2022 Phys. Rev. Lett. 129 042503). These NCSMC calculations show that the square of the ANC is strongly correlated with the separation energy over this range. In this work, we investigate the origin of this correlation using the phenomenological R-matrix, a single-channel potential and a perturbative approach. We show that this correlation occurs because the depth of the α–deuteron central potential changes by only a small relative amount as the separation energy varies. We then investigate if the ANC can be accurately extracted from α–deuteron phase shifts in an ideal case in which low-energy data are available and there are no experimental errors. We find that both R-matrix and Coulomb-modified effective-range theory (CM-ERE) yield extracted ANCs close to, although not exactly equal to, the NCSMC value, provided the extrapolation is constrained by the known position of the bound-state pole and at least three terms are included in the fit function. The R-matrix approach converges faster than the CM-ERE as the number of parameters increases and is also more robust against the inclusion of low-energy and high-energy phase shift data. Finally, our study also shows that a naive quantification of uncertainties by comparing different truncations used in both theories is not accurate, and suggests the accuracy of ANCs extracted from phase shift data needs further investigation.

R-matrix↗
DOE OSTI2024

Machine-learned closure of URANS for stably stratified turbulence: connecting physical timescales & data hyperparameters of deep time-series models

Stably stratified turbulence (SST), a model that is representative of the turbulence found in the oceans and atmosphere, is strongly affected by fine balances between forces and becomes more anisotropic in time for decaying scenarios. Moreover, there is a limited understanding of the physical phenomena described by some of the terms in the Unsteady Reynolds-Averaged Navier–Stokes (URANS) equations—used to numerically simulate approximate solutions for such turbulent flows. Rather than attempting to model each term in URANS separately, it is attractive to explore the capability of machine learning (ML) to model groups of terms, i.e. to directly model the force balances. We develop deep time-series ML for closure modeling of the URANS equations applied to SST. We consider decaying SST which are homogeneous and stably stratified by a uniform density gradient, enabling dimensionality reduction. We consider two time-series ML models: long short-term memory and neural ordinary differential equation. Both models perform accurately and are numerically stable in a posteriori (online) tests. Furthermore, we explore the data requirements of the time-series ML models by extracting physically relevant timescales of the complex system. We find that the ratio of the timescales of the minimum information required by the ML models to accurately capture the dynamics of the SST corresponds to the Reynolds number of the flow. The current framework provides the backbone to explore the capability of such models to capture the dynamics of high-dimensional complex dynamical system like SST flows.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2024

Strategies for connecting whole-building LCA to the low-carbon design process

Abstract Decarbonization is essential to meeting urgent climate goals. With the building sector in the United States accounting for 35% of total U.S. carbon emissions, reducing environmental impacts within the built environment is critical. Whole-building life cycle analysis (WBLCA) quantifies the impacts of a building throughout its life cycle. Despite being a powerful tool, WBLCA is not standard practice in the integrated design process. When WBLCA is used, it is typically either speculative and based on early design information or conducted only after design completion as an accounting measure, with virtually no opportunity to impact the actual design. This work proposes a workflow for fully incorporating WBLCA into the building design process in an iterative, recursive manner, where design decisions impact the WBLCA, which in turn informs future design decisions. We use the example of a negative-operational carbon modular building seeking negative upfront embodied carbon using bio-based materials for carbon sequestration as a case study for demonstrating the utility of the framework. Key contributions of this work include a framework of computational processes for conducting iterative WBLCA, using a combination of an existing building WBLCA tool (Tally) within the building information modeling superstructure (Revit) and a custom script (in R) for materials, life cycle stages, and workflows not available in the WBLCA tool. Additionally, we provide strategies for harmonizing the environmental impacts of novel materials or processes from various life cycle inventory sources with materials or processes in existing building WBLCA tool repositories. These strategies are useful for those involved in building design with an interest in reducing their environmental impact. For example, this framework would be useful for researchers who are conducting WBLCAs on projects that include new or unusual materials and for design teams who want to integrate WBLCA more fully into their design process in order to ensure the building materials are consciously chosen to advance climate goals, while still ensuring best performance by traditional measures.

32 ENERGY CONSERVATION, CONSUMPTION, AND UTILIZATI↗
DOE OSTI2024

Towards Autonomous Experiments by Connecting High Performance Microscopy with High Performance Computing

The digitization of controls, data, and analysis in microscopy is bringing the idea of autonomous microscopes closer to reality than ever before. Automated transmission electron microscopy (TEM) is already fairly routine for some experiments the only require simple repetitive tasks such as imaging biological macromolecules for single particle cryoEM [1], tilt series for electron tomography [2], and movies for crystallography [3]. The vast majority of TEM experiments are conducted completely by human operators who choose the regions of interest, optimize experimental parameters, and make decisions about data quality visually during an experiment. The field is still a long way from having completely autonomous TEMs that can adapt to sample difficulties and tune experimental parameters based on data quality and desired experimental outcomes. Part of the issue is the lack of capability for feeding information learned from on-line, live data analysis back into the on-going experiment [4]. Furthermore, this presentation will discuss current capabilities for large scale data reduction and analysis using high performance computing (i.e. supercomputing) and progress towards developing a true feed-back loop that places data analysis and theory in the experimental loop.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2021

Probing the galaxy–halo connection with total satellite luminosity

ABSTRACT We demonstrate how the total luminosity in satellite galaxies is a powerful probe of dark matter haloes around central galaxies. The method cross-correlates central galaxies in spectroscopic galaxy samples with fainter galaxies detected in photometric surveys. Using models, we show that the total galaxy luminosity, Lsat, scales linearly with host halo mass, making Lsat an excellent proxy for Mh. Lsat is also sensitive to the formation time of the halo. We demonstrate that probes of galaxy large-scale environment can break this degeneracy. Although this is an indirect probe of the halo, it yields a high signal-to-noise ratio measurement for galaxies expected to occupy haloes at <1012 M⊙, where other methods suffer from larger errors. In this paper, we focus on observational and theoretical systematics in the Lsat method. We test the robustness of our method of finding central galaxies and our methods of estimating the number of background galaxies. We implement this method on galaxies in the Sloan Digital Sky Survey (SDSS) data, with satellites identified in fainter imaging data. We find excellent agreement between our theoretical predictions and the observational measurements. Finally, we compare our Lsat measurements to weak lensing estimates of Mh for red and blue subsamples. In the stellar mass range where the measurements overlap, we find consistent results, where red galaxies live in larger haloes. However, the Lsat approach allows us to probe significantly lower mass galaxies. At these masses, the Lsat values are equivalent. This example shows the potential of Lsat as a probe of dark haloes.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2021

The connection between star formation and supermassive black hole activity in the local Universe

ABSTRACT We study the nuclear (AGN) activity in the local Universe (z < 0.33) and its correlation with the host galaxy properties, derived from a Sloan Digital Sky Survey sample with spectroscopic star-formation rate (SFR) and stellar mass determination. To quantify the level of AGN activity we used the XMM-Newton Serendipitous Source Catalogue. Applying multiwavelength selection criteria (optical BPT-diagrams, X-ray/optical ratio etc), we found that 24 per cent of the detected sources are efficiently-accreting AGN with moderate-to-high X-ray luminosity, twice as likely to be hosted by star-forming galaxies than by quiescent ones. The distribution of the specific Black Hole accretion rate (λsBHAR) shows that nuclear activity in local, non-AGN dominated galaxies peaks at very low accretion rates (−4 ≲ log λsBHAR ≲ −3) in all stellar mass ranges. We observe systematically larger values of λsBHAR for galaxies with active star formation than for quiescent ones, and an increase of the mean λsBHAR with SFR for both star-forming and quiescent galaxies. These finding confirm the decrease in AGN activity with cosmic time and are consistent with a scenario where both star-formation and AGN activity are fuelled by a common gas reservoir.

Torbaniuk, O. (ORCID:0000000344652564)↗
DOE OSTI2021

The galaxy–halo connection of emission-line galaxies in IllustrisTNG

ABSTRACT We employ the hydrodynamical simulation IllustrisTNG-300-1 to explore the halo occupation distribution (HOD) and environmental dependence of luminous star-forming emission-line galaxies (ELGs) at z ∼ 1. Such galaxies are key targets for current and upcoming cosmological surveys. We select model galaxies through cuts in colour–colour space allowing for a direct comparison with the Extended Baryon Oscillation Spectroscopic Survey and the Dark Energy Spectroscopic Instrument (DESI) surveys and then compare them with galaxies selected based on specific star formation rate (sSFR) and stellar mass. We demonstrate that the ELG populations are twice more likely to reside in lower density regions (sheets) compared with the mass-selected populations and twice less likely to occupy the densest regions of the cosmic web (knots). We also show that the colour-selected and sSFR-selected ELGs exhibit very similar occupation and clustering statistics, finding that the agreement is best for lower redshifts. In contrast with the mass-selected sample, the occupation of haloes by a central ELG peaks at ∼20 per cent. We furthermore explore the dependence of the HOD and the autocorrelation on environment, noticing that at fixed halo mass, galaxies in high-density regions cluster about 10 times more strongly than low-density ones. This result suggests that we should model carefully the galaxy–halo relation and implement assembly bias effects into our models (estimated at ∼4 per cent of the clustering of the DESI colour-selected sample at z = 0.8). Finally, we apply a simple mock recipe to recover the clustering on large scales (r ≳ 1 Mpc h−1) to within 1 per cent by augmenting the HOD model with an environment dependence, demonstrating the power of adopting flexible population models.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2022

Connecting galaxy evolution in clusters with their radial profiles and phase space distribution: results from the IllustrisTNG hydrodynamical simulations

ABSTRACT We study the population of galaxies around galaxy clusters in the hydrodynamic simulation suite IllustrisTNG 300-1 to study the signatures of their evolutionary history on observable properties. We measure the radial number density profile, phase space distribution, and splashback radius for galaxies of different masses and colours over the redshift range z = 0−1. The three primary physical effects which shape the galaxy distribution within clusters are the galaxy quenching, angular momentum distribution, and dynamical friction. We find three distinct populations of galaxies by applying a Gaussian mixture model to their distribution in colour and mass. They have distinct evolutionary histories and leave distinct signatures on their distribution around cluster haloes. We find that low-mass red galaxies show the most concentrated distribution in clusters and the largest splashback radius, while high-mass red galaxies show a less concentrated distribution and a smaller splashback radius. Blue galaxies, which mostly quench into the low-mass red population, have the shallowest distribution within the clusters, with those on radial orbits quenched rapidly before reaching pericentre. Comparison with the distribution of galaxies from the Dark Energy Survey survey around Sunyaev–Zeldovich clusters from the Atacama Cosmology Telescope and South Pole Telescope surveys shows evidence for differences in galaxy evolution between simulations and data.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2023

Metallicity beats sSFR: the connection between superluminous supernova host galaxy environments and the importance of metallicity for their production

ABSTRACT We analyse 33 Type I superluminous supernovae (SLSNe) taken from Zwicky Transient Facility (ZTF)’s Bright Transient Survey to investigate the local environments of their host galaxies. We use a spectroscopic sample of galaxies from the Sloan Digital Sky Survey (SDSS) to determine the large-scale environmental density of the host galaxy. Noting that SLSNe are generally found in galaxies with low stellar masses, high star formation rates (SFRs), and low metallicities, we find that SLSN hosts are also rarely found within high-density environments. Only $3\substack{+9 \\ -1}$ per cent of SLSN hosts were found in regions with two or more bright galaxies within 2 Mpc. For comparison, we generate a sample of 662 SDSS galaxies matched to the photometric properties of the SLSN hosts. This sample is also rarely found within high-density environments, suggesting that galaxies with properties required for SLSN production favour more isolated environments. Furthermore, we select galaxies within the IllustrisTNG simulation to match SLSN host galaxy properties in colour and stellar mass. We find that the fraction of simulated galaxies in high-density environments quantitatively match the observed SLSN hosts only if we restrict to simulated galaxies with metallicity 12 + log (O/H) ≤ 8.12. In contrast, limiting to only the highest specific star formation rate (sSFR) galaxies in the sample leads to an overabundance of SLSN hosts in high-density environments. Thus, our measurement of the environmental density of SLSN host galaxies appears to break the degeneracy between low metallicity and high sSFR as the driver for SLSN hosts and provides evidence that the most constraining factor on SLSN production is low metallicity.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2023

A resolved study of the inner regions of nearby galaxies with an excess of young massive stars: missing link in the AGN–starburst connection?

ABSTRACT We have selected galaxies with very high levels of H α emission (EQW(H α) >700 Å.) in their central regions from the final data release of the MaNGA survey. Our study focuses on 14 very well-resolved nearby galaxies with stellar masses in the range 9.5 < log M*/(M⊙) < 11.5. We investigate a variety of procedures for selecting galaxy regions that are likely to harbour excess populations of young massive stars, finding that selection in the 2D space of extinction-corrected H α EQW and [S iii]/[S ii] line ratio produces the best results. By comparing stacked spectra covering these regions with stacked spectra covering normal starburst regions with 100 Å<EQW(H α) <200 Å, we obtain the following main results: (1) Clear signatures of excess Wolf–Rayet stars are found in half of the H α excess regions, (2) galaxy regions containing excess Wolf–Rayet stars are more often associated with the presence of high-ionization emission lines characteristic of accreting black holes. Excess [Ne iii] is detected in 4 out of 8 of the WR regions and there are tentative [Fe x] detections in 2 galaxies. (3) Regions of the galaxy with excess Wolf–Rayet stars are located where the interstellar medium has larger ionized gas turbulent velocities and higher neutral gas overdensities. We make a first attempt to constrain changes in the high-mass end of the stellar initial mass function (IMF) using the HR-pyPopStar evolutionary population synthesis models that include high-wavelength-resolution theoretical atmosphere libraries for Wolf–Rayet stars.

Kauffmann, Guinevere↗
DOE OSTI2023

Direct analysis of the broad-line SN 2019ein: connection with the core-normal SN 2011fe

Type Ia supernovae (SNe Ia) are important cosmological probes and contributors to galactic nucleosynthesis, particularly of the iron group elements. To improve both their reliability as cosmological probes and to understand galactic chemical evolution, it is vital to understand the binary progenitor system and explosion mechanism. The classification of SNe Ia into Branch groups has led to some understanding of the similarities and differences among the varieties of observed SNe Ia. Branch groups are defined by the pseudo-equivalent widths of the two prominent Si ii lines, leading to four distinct groups: core-normal (CN), shallow-silicon, cool, and broad-line (BL). However, partly due to small sample size, little work has been done on the BL group. We perform direct spectral analysis on the pre-maximum spectra of the BL SN 2019ein, comparing and contrasting to the CN SN 2011fe. Both SN 2019ein and SN 2011fe were first observed spectroscopically within 2 d of discovery, allowing us to follow the spectroscopic evolution of both SNe in detail. We find that the optical depths of the primary features of both the CN and BL SNe are very similar, except that there is a Doppler shift between them. We further examine the BL group and show that for nine objects with pre-maximum spectra in the range (–6)–(–2) d with respect to B-maximum all the emission peaks of the Si ii λ6355 line of BL are blueshifted pre-maximum, suggesting a possible classification criterion.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2026

PAC in DESI. II. Galaxy-halo connection into the $10^{6}{\rm M}_{\odot}$ frontier

Understanding dwarf galaxy formation is crucial for testing dark matter models and reionization physics. However, constructing stellar-mass complete spectroscopic samples at low masses is increasingly difficult, and the potential existence of a local void complicates studies in an average environment. The Photometric object Around Cosmic webs (PAC) method, which combines deep photometric and spectroscopic data to measure the excess surface density $\bar{n}_2w_{\rm{p}}(r_{\rm{p}})$ of photometric objects around spectroscopic tracers, offers a promising path forward. We model 349 $\bar{n}_2w_{\rm{p}}(r_{\rm{p}})$ measurements from DESI Y1 BGS and DECaLS, reaching $M_*=10^{6.4}\,{\rm M}_{\odot}$, using a stellar mass-halo mass relation (SHMR)-based subhalo abundance matching framework applied to two high-resolution $N$-body simulations from the Jiutian suite. The resulting SHMR is constrained down to $M_{\rm h}\simeq10^{8.0}\,h^{-1}{\rm M}_{\odot}$, revealing a clear upturn at $\sim10^{10.0}\,h^{-1}{\rm M}_{\odot}$ toward lower masses, indicating rising star-formation efficiency (SFE) in small haloes. This feature persists under extensions of the model that allow mass-dependent scatter, reionization-induced suppression of the halo occupation fraction, galaxy assembly bias, and alternative cosmologies. Combining with the results from Paper I, we find that central red galaxies dominate the low-mass regime. Our results motivate a hypothesis in which SFE is significantly higher than previously thought prior to reionization, enabling relatively massive galaxies to form in small haloes. These systems are subsequently quenched by the UV background, producing the central red dwarf galaxies observed. Finally, we obtain $3σ$ and $5σ$ upper mass bounds of $10^{8.80}\,h^{-1}{\rm M}_{\odot}$ and $10^{10.24}\,h^{-1}{\rm M}_{\odot}$ on the smallest haloes required to exist.

Xu, Kun [Pennsylvania U.; Durham U., ICC; Tsung-Da↗