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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 19 records
All sourcesNASA NTRSDOE OSTI
DOE OSTI2022

Analyzing count data with measurement error

In this article, we analyze observed count data such as the number of defects in a steel product where the observed counts are the true counts measured with errors. We account for the measurement error by using a measurement error model based on a latent lognormal (LLN) distribution. We consider making inference about a single population (e.g., from samples of a production lot) and a regression model (e.g., from runs of a designed experiment), where the measurement system properties are known, that is, the parameters of the LLN distribution are known. Then, we consider simultaneous inference for the single population and regression model as well as the measurement system. We demonstrate the proposed methodology with both simulated and real observed counts.

42 ENGINEERING↗
DOE OSTI2025

The Dark Matter Content of Milky Way Dwarf Spheroidal Galaxies: Draco, Sextans, and Ursa Minor

The Milky Way Survey of the Dark Energy Spectroscopic Instrument (DESI) has so far observed three classical dwarf spheroidal galaxies (dSphs): Draco, Sextans, and Ursa Minor. Based on the observed line-of-sight velocities and metallicities of their member stars, we apply the axisymmetric Jeans Anisotropic Multi-Gaussian Expansion modeling (JAM) approach to recover their inner dark matter distributions. In particular, both the traditional single-population Jeans model and the multiple population chemodynamical model are adopted. With the chemodynamical model, we divide member stars of each dSph into metal-rich and metal-poor populations. The metal-rich populations are more centrally concentrated and dynamically colder, featuring lower velocity dispersion profiles than the metal-poor populations. We find a diversity of the inner density slopes γ of dark matter halos, with the best constraints by the single-population or chemodynamical models consistent with each other. The inner density slopes are $0.7{1}_{-0.35}^{+0.34}$, $0.2{6}_{-0.12}^{+0.22}$, and $0.3{3}_{-0.16}^{+0.20}$ for Draco, Sextans, and Ursa Minor, respectively. We also present the measured astrophysical J and D factors of the three dSphs. Our results indicate that the study of the dark matter content of dSphs through stellar kinematics is still subject to uncertainties behind both the methodology and the observed data, through comparisons with previous measurements and datasets.

Dark matter↗
DOE OSTI2021

New insights on the nebular emission, ionizing radiation, and low metallicity of Green Peas from advanced modelling

ABSTRACT Low-metallicity, compact starburst galaxies referred to as Green Peas (GPs) provide a unique window to study galactic evolution across cosmic epochs. In this work, we present new deep optical spectra for three GPs from OSIRIS at the 10-m Gran Telescopio Canarias, which are studied using a state-of-the-art methodology. A stellar population synthesis is conducted with 1098 spectral templates. The methodology succeeds at characterizing stellar populations from 0.5 Myr to 10 Gyr. The light distribution shows a large red excess from a single population with ${log}\left({age}\right) \gt 8.5\, \mathrm{yr}$ in the GP sample analysed. This points towards an incomplete characterization of the gas luminosity, whose continuum already accounts between 7.4 and $27.6{{\ \rm per\ cent}}$ in the galaxy sample. The emission spectra are fitted with the largest Bayesian chemical model consisting of an electron temperature, an electron density, the logarithmic extinction coefficient and eleven ionic species under the direct method paradigm. Additionally, building on previous work, we propose a neural networks sampler to constrain the effective temperature and ionization parameter of each source from photoionization model grids. Finally, we combine both methodologies into a 16-dimensional model, which for the first time, simultaneously explores the direct method and photoionization parameter spaces. Both techniques consistently indicate a low-metallicity gas, $7.76\lt 12+{\rm log}\left(O/H \right)\lt 8.04$, ionized by strong radiation fields, in agreement with previous works.

Fernández, V. (ORCID:0000000305315450)↗
DOE OSTI2025

Inferring demographic and selective histories from population genomic data using a 2-step approach in species with coding-sparse genomes: an application to human data

Abstract The demographic history of a population, and the distribution of fitness effects (DFE) of newly arising mutations in functional genomic regions, are fundamental factors dictating both genetic variation and evolutionary trajectories. Although both demographic and DFE inference has been performed extensively in humans, these approaches have generally either been limited to simple demographic models involving a single population, or, where a complex population history has been inferred, without accounting for the potentially confounding effects of selection at linked sites. Taking advantage of the coding-sparse nature of the genome, we propose a 2-step approach in which coalescent simulations are first used to infer a complex multi-population demographic model, utilizing large non-functional regions that are likely free from the effects of background selection. We then use forward-in-time simulations to perform DFE inference in functional regions, conditional on the complex demography inferred and utilizing expected background selection effects in the estimation procedure. Throughout, recombination and mutation rate maps were used to account for the underlying empirical rate heterogeneity across the human genome. Importantly, within this framework it is possible to utilize and fit multiple aspects of the data, and this inference scheme represents a generalized approach for such large-scale inference in species with coding-sparse genomes.

Soni, Vivak (ORCID:0000000294969562)↗
DOE OSTI2022

Quantifying the effects of mixing state on aerosol optical properties

Abstract. Calculations of the aerosol direct effect on climate rely on simulated aerosol fields. The model representation of aerosol mixing state potentially introduces large uncertainties into these calculations, since the simulated aerosol optical properties are sensitive to mixing state. In this study, we systematically quantified the impact of aerosol mixing state on aerosol optical properties using an ensemble of 1800 aerosol populations from particle-resolved simulations as a basis for Mie calculations for optical properties. Assuming the aerosol to be internally mixed within prescribed size bins caused overestimations of aerosol absorptivity and underestimations of aerosol scattering. Together, these led to errors in the populations' single scattering albedo of up to −22.3 % with a median of −0.9 %. The mixing state metric χ proved useful in relating errors in the volume absorption coefficient, the volume scattering coefficient and the single scattering albedo to the degree of internally mixing of the aerosol, with larger errors being associated with more external mixtures. At the same time, a range of errors existed for any given value of χ. We attributed this range to the extent to which the internal mixture assumption distorted the particles' black carbon content and the refractive index of the particle coatings. Both can vary for populations with the same value of χ. These results are further evidence of the important yet complicated role of mixing state in calculating aerosol optical properties.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2023

Stability of multi-population traffic flows

Traffic waves, known also as stop-and-go waves or phantom jams, appear naturally as traffic instabilities, also in confined environments as a ring-road. A multi-population traffic is studied on a ring-road, comprised of drivers with stable and unstable behavior. There exists a critical penetration rate of stable vehicles above which the system is stable, and under which the system is unstable. In the latter case, stop-and-go waves appear, provided enough cars are on the road. The critical penetration rate is explicitly computable, and, in reasonable situations, a small minority of aggressive drivers is enough to destabilize an otherwise very stable flow. This is a source of instability that a single population model would not be able to explain. Also, the multi-population system can be stable below the critical penetration rate if the number of cars is sufficiently small. Instability emerges as the number of cars increases, even if the traffic density remains the same (i.e., number of cars and road size increase similarly). This shows that small experiments could lead to deducing imprecise stability conditions.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2023

Multiple emission components in the Cygnus cocoon detected from Fermi -LAT observations

Star-forming regions may play an important role in the life cycle of Galactic cosmic rays (CRs), notably as home to specific acceleration mechanisms and transport conditions. Gamma-ray observations of Cygnus X have revealed the presence of an excess of hard-spectrum gamma-ray emission, possibly related to a cocoon of freshly accelerated particles. We seek an improved description of the gamma-ray emission from the cocoon using ~13 yr of observations with the Fermi-Large Area Telescope (LAT) and use it to further constrain the processes and objects responsible for the young CR population. We developed an emission model for a large region of interest, including a description of interstellar emission from the background population of CRs and recent models for other gamma-ray sources in the field. Thus, we performed an improved spectro-morphological characterisation of the residual emission including the cocoon. The best-fit model for the cocoon includes two main emission components: an extended component FCES G78.74+1.56, described by a 2D Gaussian of extension r 68 = 4.4° ± 0.1° -0.1° +0.1° and a smooth broken power law spectrum with spectral indices 1.67 ± 0.05 -0.01 +0.02 and 2.12 ± 0.02 -0.01 +0.00 below and above 3.0 ± 0.6 -0.2 +0.0 GeV, respectively; and a central component FCES G80.00+0.50, traced by the distribution of ionised gas within the borders of the photo-dissociation regions and with a power law spectrum of index 2.19 ± 0.03 -0.01 +0.00 that is significantly different from the spectrum of FCES G78.74+1.56. An additional extended emission component FCES G78.83+3.57, located on the edge of the central cavities in Cygnus X and with a spectrum compatible with that of FCES G80.00+0.50, is likely related to the cocoon. For the two brightest components FCES G80.00+0.50 and FCES G78.74+1.56, spectra and radial-azimuthal profiles of the emission can be accounted for in a diffusion-loss framework involving one single population of non-thermal particles with a flat injection spectrum. Particles span the full extent of FCES G78.74+1.56 as a result of diffusion from a central source, and give rise to source FCES G80.00+0.50 by interacting with ionised gas in the innermost region. For this simple diffusion-loss model, viable setups can be very different in terms of energetics, transport conditions, and timescales involved, and both hadronic and leptonic scenarios are possible. The solutions range from long-lasting particle acceleration, possibly in prominent star clusters such as Cyg OB2 and NGC 6910, to a more recent and short-lived release of particles within the last 10–100 kyr, likely from a supernova remnant. The observables extracted from our analysis can be used to perform detailed comparisons with advanced models of particle acceleration and transport in star-forming regions.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2021

Gas phase protonated nicotine is a mixture of pyridine- and pyrrolidine-protonated conformers: implications for its native structure in the nicotinic acetylcholine receptor

The infrared (IR) spectra of gas phase protonated nicotine has been measured in the never-before probed N–H “fingerprint region” (3200–3500 cm -1 ). The protonated molecules generated by an electrospray source are thermalized in the first ion trap with water vapor and He gas at a pre-determined temperature prior to being probed by IR spectroscopy in the second ion trap at 4 K. The IR spectra exhibit two N–H stretching bands which are assigned to the pyridine and pyrrolidine protomers with the aid of high-level electronic structure calculations. This finding is in sharp contrast to previous spectroscopic studies that suggested a single population of the pyridine protomer. The relative populations of the two protomers vary by changing the temperature of the thermalizing trap from 180-300 K. The relative conformer populations at 240 K and 300 K are well reproduced by the theoretical calculations, unequivocally determining that gas phase nicotine is a 3 : 2 mixture of both pyridine and pyrrolidine protomers at room temperature. The thermalizing anhydrous vapor does not result in any population change. It rather demonstrates the catalytic role of water in achieving equilibrium between the two protomers. The combination of IR spectroscopy and electronic structure calculations establish the small energy difference between the pyridine and pyrrolidine protomers in nicotine. Finally, one of the gas phase nicotine pyrrolidine protomers has the closest conformational resemblance among all low-lying energy isomers with the X-ray structure of nicotine in the nicotinic acetylcholine receptor (nAChR).

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2024

A strong blend in the morning: studying the circumgalactic medium before cosmic noon with strong, blended Ly α forest systems

ABSTRACT We study of the properties of a new class of circumgalactic medium absorbers identified in the Ly α forest: ‘Strong, Blended Lyman-α’ (or SBLA) absorption systems. We study SBLAs at 2.4 < z < 3.1 in SDSS-IV/eBOSS spectra by their strong extended Ly α absorption complexes covering 138 $\, \, {\rm km}\, {\rm s}^{-1}$ with an integrated $\log (N_{\rm H\, {\small I}}/\mathrm{cm}^{-2}) =16.04$$\substack{+0.05 \\ -0.06}$ and Doppler parameter b = 18.1$\substack{+0.7 \\ -0.4}$$\, \, {\rm km}\, {\rm s}^{-1}$. Clustering with the Ly α forest provides a large-scale structure bias of b = 2.34 ± 0.06 and halo mass estimate of $M_h \approx 10^{12}\, h^{-1}\, {\rm M_{\odot }}$ for our SBLA sample. We measure the ensemble mean column densities of 22 metal features in the SBLA composite spectrum and find that no single-population multiphase model for them is viable. We therefore explore the underlying SBLA population by forward modelling the SBLA absorption distribution. Based on covariance measurements and favoured populations we find that ≈25 per cent of our SBLAs have stronger metals. Using silicon only we find that our strong metal SBLAs trace gas with a log (nH/cm−3) > −2.40 for T = 103.5 K and show gas clumping on <210 parsec scales. We fit multiphase models to this strong subpopulation and find a low ionization phase with nH = 1 cm−3, T = 103.5 K, and [X/H] = 0.8, an intermediate ionization phase with log (nH/cm−3) = −3.05, T = 103.5 K and [X/H] = −0.8, and a poorly constrained higher ionization phase. We find that the low ionization phase favours cold, dense super-solar metallicity gas with a clumping scale of just 0.009 parsecs.

Morrison, Sean (ORCID:0000000267702627)↗
DOE OSTI2021

Development of Multi-Scale X-ray Fluorescence Tomography for Examination of Nanocomposite-Treated Biological Samples

Research in cancer nanotechnology is entering its third decade, and the need to study interactions between nanomaterials and cells remains urgent. Heterogeneity of nanoparticle uptake by different cells and subcellular compartments represent the greatest obstacles to a full understanding of the entire spectrum of nanomaterials’ effects. In this work, we used flow cytometry to evaluate changes in cell cycle associated with non-targeted nanocomposite uptake by individual cells and cell populations. Analogous single cell and cell population changes in nanocomposite uptake were explored by X-ray fluorescence microscopy (XFM). Very few nanoparticles are visible by optical imaging without labeling, but labeling increases nanoparticle complexity and the risk of modified cellular uptake. XFM can be used to evaluate heterogeneity of nanocomposite uptake by directly imaging the metal atoms present in the metal-oxide nanocomposites under investigation. While XFM mapping has been performed iteratively in 2D with the same sample at different resolutions, this study is the first example of serial tomographic imaging at two different resolutions. A cluster of cells exposed to non-targeted nanocomposites was imaged with a micron-sized beam in 3D. Next, the sample was sectioned for immunohistochemistry as well as a high resolution “zoomed in” X-ray fluorescence (XRF) tomography with 80 nm beam spot size. Multiscale XRF tomography will revolutionize our ability to explore cell-to-cell differences in nanomaterial uptake.

60 APPLIED LIFE SCIENCES↗
DOE OSTI2024

The quantitative genetics of gene expression in Mimulus guttatus

Gene expression can be influenced by genetic variants that are closely linked to the expressed gene (cis eQTLs) and variants in other parts of the genome (trans eQTLs). We created a multiparental mapping population by sampling genotypes from a single natural population of Mimulus guttatus and scored gene expression in the leaves of 1,588 plants. We find that nearly every measured gene exhibits cis regulatory variation (91% have FDR < 0.05). cis eQTLs are usually allelic series with three or more functionally distinct alleles. The cis locus explains about two thirds of the standing genetic variance (on average) but varies among genes and tends to be greatest when there is high indel variation in the upstream regulatory region and high nucleotide diversity in the coding sequence. Despite mapping over 10,000 trans eQTL / affected gene pairs, most of the genetic variance generated by trans acting loci remains unexplained. This implies a large reservoir of trans acting genes with subtle or diffuse effects. Mapped trans eQTLs show lower allelic diversity but much higher genetic dominance than cis eQTLs. Several analyses also indicate that trans eQTLs make a substantial contribution to the genetic correlations in expression among different genes. They may thus be essential determinants of “gene expression modules,” which has important implications for the evolution of gene expression and how it is studied by geneticists.

59 BASIC BIOLOGICAL SCIENCES↗
DOE OSTI2022

Investigating the Particle Growth in Bimodal Pt/C Catalysts by In-Situ Small-Angle X-ray Scattering: Challenges in the Evaluation of Stress Test Protocol-Dependent Degradation Mechanisms

The influence of different combinations of accelerated stress test (AST) protocols simulating load-cycle and start/stop conditions of a proton exchange membrane fuel cell (PEMFC) vehicle is investigated on a bimodal Pt/C catalyst. The bimodal Pt/C catalyst, prepared by mixing two commercial catalysts, serves as a model system and consists of two distinguishable size populations. The change in mean particle size was investigated by in situ small-angle X-ray scattering (SAXS). The comparison to the reference catalysts, i.e., the two single-size population catalysts, uncovers the presence of electrochemical Ostwald ripening as a degradation mechanism in the bimodal catalyst. Increasing the harshness of the applied AST protocol combinations by faster changing between load-cycle or start/stop conditions, the particle size of the larger population of the bimodal catalyst increases faster than expected. Surprisingly, the change in mean particle size of the smaller size population indicates a smaller increase for harsher AST protocols, which might be explained by a substantial electrochemical Ostwald ripening.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2022

Inferring relative dose-dependent color center populations in proton irradiated thoria single crystals using optical spectroscopy

In this work, we have utilized photoluminescence spectroscopy and optical ellipsometry to characterize the dose-dependence of the photoluminescence emission intensity and changes in optical absorption of thoria single crystals subject to irradiation with energetic protons at room- and elevated-temperatures. The photoluminescence peaks and the optical absorption bands are attributed to creation of new electronic states emerging from defects resulting from displacement damage. These bands are most likely associated with electrons trapped at the oxygen vacancy sites similar to color centers formed in other irradiated oxides and halides. Our experimental observations are supported by a standard density functional theory calculation of the electronic structure in pristine and oxygen vacancy-bearing thoria crystals. The dose-dependence of the intensity of the photoluminescence peaks is used to parameterize a rate theory model that estimates the concentration of color centers in the irradiated crystals. This parameterization provides optimized migration barrier parameters for oxygen interstitials and vacancies that simultaneously capture the optical response of the crystals irradiated at room- and elevated-temperature. These optical spectroscopy techniques offer a promising pathway to characterize the population of color centers formed at the sites of oxygen anion vacancies, particularly in irradiated nuclear fuels, where atomic-level defects cannot be readily imaged using electron microscopy. When combined with other direct and indirect characterization tools, our approach can provide new insight into defect formation and accumulation in energy materials over single atomic to extended length scales.

36 MATERIALS SCIENCE↗
DOE OSTI2022

Double-crowned 2D semiconductor nanoplatelets with bicolor power-tunable emission

Nanocrystals (NCs) are now established building blocks for optoelectronics and their use as down converters for large gamut displays has been their first mass market. NC integration relies on a combination of green and red NCs into a blend, which rises post-growth formulation issues. A careful engineering of the NCs may enable dual emissions from a single NC population which violates Kasha’s rule, which stipulates that emission should occur at the band edge. Thus, in addition to an attentive control of band alignment to obtain green and red signals, non-radiative decay paths also have to be carefully slowed down to enable emission away from the ground state. Here, we demonstrate that core/crown/crown 2D nanoplatelets (NPLs), made of CdSe/CdTe/CdSe, can combine a large volume and a type-II band alignment enabling simultaneously red and narrow green emissions. Moreover, we demonstrate that the ratio of the two emissions can be tuned by the incident power, which results in a saturation of the red emission due to non-radiative Auger recombination that affects this emission much stronger than the green one. Finally, we also show that dual-color, power tunable, emission can be obtained through an electrical excitation.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2024

Resonant Auger decay of iodobenzene below the I 4d edge

New data are presented on the resonant Auger decay of iodobenzene (C 6 H 5 I) in the region of the I 4d –1 ionization threshold. The excited molecules decay by participator and spectator processes to populate single-hole valence states and two-hole, one-particle excited states of the cation, providing new information on the structure of C 6 H 5 I + . Excitation of dissociative C 6 H 5 I (I 4d 5/2,3/2 –1 )σ* resonances can, in principle, result in ultrafast dissociation to C 6 H 5 + I** and the subsequent autoionization of I**, but no evidence for this process is observed. Finally, the results are compared with our recent study of the resonant Auger decay of methyl iodide (CH 3 I).

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2025

Demonstration of closed shell breeding of cesium ions with an electron beam ion source

An electron beam ion source serves as a charge breeder for the Californium Rare Isotope Breeder Upgrade (CARIBU) at the Argonne Tandem Linac Accelerator System (ATLAS). The source accepts radioactive beams of 1+ or 2+ ions and raises their charge state for post-acceleration by ATLAS. The efficiency of this process impacts the length of each experiment and, hence, the type and number of experiments that can be run in each program cycle. Recent efforts to improve the charge breeding efficiency for the 80 < A < 160 species typical of CARIBU have focused on utilizing the closed shell breeding technique. Here, with this technique, the electron beam energy is manipulated to take advantage of the large gap in ionization energies at shell closures and selectively populate a single charge state. Charge breeding studies with stable cesium ions have demonstrated an absolute efficiency of 72% for Cs 27+ and a total efficiency of 93%. The Cs 27+ efficiency result represents a factor of 3 improvement over the previous best charge breeding result of 23% for Cs 27+ .

Vondrasek, R. [Argonne National Laboratory (ANL), ↗
DOE OSTI2024

Elemental profiling and genomewide association studies reveal genomic variants modulating ionomic composition in Populus trichocarpa leaves

Samples were collected from a population of 1,089 black cottonwood genotypes (P. trichocarpa) assembled from native stands to encompass the central portion of the natural range of the species, stretching from 38.8° to 54.3° N Q13 latitude from California, USA, to British Columbia, Canada. Establishment of the common garden, growth conditions, and site maintenance have been described by Muchero et al (2015). In this study, leaf samples for ionomic profiling were collected from 4-year-old trees, during the growing season, in July 2012, from a field located in Clatskanie, Oregon, USA (46°6′11″N 123°12′13″W). The field site was located in a protected alluvial floodplain containing a uniform Wauna-Locoda silt loam soil area characterized by an acidic pH, in Columbia County, Oregon. A subset of 584 out of the 1,089 P. trichocarpa genotypes were represented in this sampling. These genotypes were randomly selected to represent the geographical distribution of the population. A single fully mature (LPI 7-9) leaf on the south side of the tree exposed to full sunlight conditions was removed from the tree within a 6-hour window centering on solar noon and immediately frozen under dry ice before processing. Leaf samples of 584 P. trichocarpa genotypes were finely ground to 40 mm particle size using a mortar and pestle, and ionomic composition was analyzed using ICP-MS. In total, 20 elements were profiled, including aluminum (Al27), arsenic (As75), boron (B11), cadmium (Cd111), calcium (Ca43), cobalt (Co), copper (Cu), iron (Fe57), magnesium (Mg25), manganese (Mn55), molybdenum (Mo), nickel (Ni60), phosphorus (P31), potassium (K39), rubidium (Rb85), selenium (Se82), sodium (Na23), strontium (Sr88), sulfur (S34), and zinc (Zn66), following a protocol established by Ziegler et al. (2013). For each sample, 75mg of powder was digested overnight in 2.5 mL HNO3 containing 20 parts per billion (ppb) indium as an internal standard, following the protocol described in Ziegler et al. (2013). Following a dilution, concentration of the 20 elements was measured using an Elan 6000 DRC-e mass spectrometer (Perkin-Elmer SCIEX) connected to a PFA microflow nebulizer (Elemental Scientific) and Apex HF desolvator (Elemental Scientific). One measurement per sample per genotype was done. For subsequent analyses, the quantifications were converted to total element concentration.

CBI ionomics, GWAS, plasma-mass spectrometry, neut↗