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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 559 records · Page 31
All sourcesNASA NTRSDOE OSTI
DOE OSTI2014

The most luminous z ∼ 9-10 galaxy candidates yet found: The luminosity function, cosmic star-formation rate, and the first mass density estimate at 500 Myr

We present the discovery of four surprisingly bright (H {sub 160} ∼ 26-27 mag AB) galaxy candidates at z ∼ 9-10 in the complete HST CANDELS WFC3/IR GOODS-N imaging data, doubling the number of z ∼ 10 galaxy candidates that are known, just ∼500 Myr after the big bang. Two similarly bright sources are also detected in a reanalysis of the GOODS-S data set. Three of the four galaxies in GOODS-N are significantly detected at 4.5σ-6.2σ in the very deep Spitzer/IRAC 4.5 μm data, as is one of the GOODS-S candidates. Furthermore, the brightest of our candidates (at z = 10.2 ± 0.4) is robustly detected also at 3.6 μm (6.9σ), revealing a flat UV spectral energy distribution with a slope β = –2.0 ± 0.2, consistent with demonstrated trends with luminosity at high redshift. Thorough testing and use of grism data excludes known low-redshift contamination at high significance, including single emission-line sources, but as-yet unknown low redshift sources could provide an alternative solution given the surprising luminosity of these candidates. Finding such bright galaxies at z ∼ 9-10 suggests that the luminosity function for luminous galaxies might evolve in a complex way at z > 8. The cosmic star formation rate density still shows, however, an order-of-magnitude increase from z ∼ 10 to z ∼ 8 since the dominant contribution comes from low-luminosity sources. Based on the IRAC detections, we derive galaxy stellar masses at z ∼ 10, finding that these luminous objects are typically 10{sup 9} M {sub ☉}. This allows for a first estimate of the cosmic stellar mass density at z ∼ 10 resulting in log{sub 10} ρ{sub ∗}=4.7{sub −0.8}{sup +0.5} M {sub ☉} Mpc{sup –3} for galaxies brighter than M {sub UV} ∼ –18. The remarkable brightness, and hence luminosity, of these z ∼ 9-10 candidates will enable deep spectroscopy to determine their redshift and nature, and highlights the opportunity for the James Webb Space Telescope to map the buildup of galaxies at redshifts much earlier than z ∼ 10.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2015

Kidney function and blood pressure in preschool-aged children exposed to cadmium and arsenic - potential alleviation by selenium

Background: Early-life exposure to toxic compounds may cause long-lasting health effects, but few studies have investigated effects of childhood exposure to nephrotoxic metals on kidney and cardiovascular function. Objectives: To assess effects of exposure to arsenic and cadmium on kidney function and blood pressure in pre-school-aged children, and potential protection by selenium. Methods: This cross-sectional study was part of the 4.5 years of age (range: 4.4–5.4 years) follow-up of the children from a supplementation trial in pregnancy (MINIMat) in rural Bangladesh, and nested studies on early-life metal exposures. Exposure to arsenic, cadmium and selenium from food and drinking water was assessed by concentrations in children's urine, measured by ICP-MS. Kidney function was assessed by the estimated glomerular filtration rate (eGFR, n=1106), calculated from serum cystatin C, and by kidney volume, measured by ultrasound (n=375). Systolic and diastolic blood pressure was measured (n=1356) after five minutes rest. Results: Multivariable-adjusted regression analyzes showed that exposure to cadmium, but not arsenic, was inversely associated with eGFR, particularly in girls. A 0.5 µg/L increase in urinary cadmium among the girls (above spline knot at 0.12) was associated with a decrease in eGFR of 2.6 ml/min/1.73 m{sup 2}, corresponding to 0.2SD (p=0.022). A slightly weaker inverse association with cadmium was also indicated for kidney volume, but no significant associations were found with blood pressure. Stratifying on children's urinary selenium (below or above median of 12.6 µg/L) showed a three times stronger inverse association of U-Cd with eGFR (all children) in the lower selenium stratum (B=−2.8; 95% CI: −5.5, −0.20; p=0.035), compared to those with higher selenium (B=−0.79; 95% CI: −3.0, 1.4; p=0.49). Conclusions: Childhood cadmium exposure seems to adversely affect kidney function, but not blood pressure, in this population of young children in rural Bangladesh. Better selenium status appears to be protective. However, it is important to follow up these children to assess potential long-term consequences of these findings. - Highlights: • Bangladesh has high levels of arsenic and cadmium in drinking water and food • We assessed toxic exposure, kidney and cardiovascular function in Bangladeshi children • Cadmium appeared to decrease estimated glomerular filtration rate in girls • These effects were somewhat alleviated by selenium.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2015

Manganese-Based Molecular Electrocatalysts for Oxidation of Hydrogen

Oxidation of H2 (1 atm) is catalyzed by the manganese electrocatalysts [(P2N2)MnI(CO)(bppm)]+ and [(PNP)MnI(CO)(bppm)]+ (P2N2= 1,5-dibenzyl-3,7-diphenyl-1,5-diaza-3,7-diphosphacyclooctane; PNP = (Ph2PCH2)2NMe); bppm = (PArF2)2CH2, and ArF = 3,5-(CF3)2C6H3). In fluorobenzene solvent using 2,6-lutidine as the exogeneous base, the turnover frequency for [(P2N2)MnI(CO)(bppm)]+ is 3.5 s-1 with an estimated overpotential of 590 mV. For [(PNP)MnI(CO)(bppm)], in fluorobenzene solvent using N-methylpyrrolidine as the exogeneous base, the turnover frequency is 1.4 s-1 with an estimated overpotential of 700 mV. Density functional theory calculations suggest that the slow step in the catalytic cycle is proton transfer from the oxidized 17-electron manganese hydride, e.g., [(P2N2)MnIIH(CO)(bppm)]+ to the pendant amine. The computed activation barrier for intramolecular proton transfer from the metal to the pendant amine is 20.4 kcal/mol in [(P2N2)MnIIH(CO)(bppm)]+ and 21.3 kcal/mol in [(PNP)MnI(CO)(bppm)]. The high barrier appears to result from both the unfavorability of metal-to-nitrogen proton transfer (thermodynamically uphill by 6.6 pKa units, 9 kcal/mol), as well as the relatively long manganese-nitrogen separation in the MnIIH complexes.

Hydrogen, oxidation, electrocatalysis, proton tran↗
DOE OSTI2019

Analysis of the Behavior of Individual Emission Sites on the Surface of a Multi-Tip Field Cathode

A method of analysis of the surface of multi-tip field cathodes using data obtained with the aid of a computer-controlled field emission projector and a system of fast high-voltage scanning is described. An investigation of a polymer/carbon nanotube composite field electron emitter by this method was used to determine the distribution of individual emission sites over the surface of a multi-tip field cathode and to estimate variation of the work function of separate emission sites depending on the applied voltage. The contributions of separate groups of emission sites to a change of the shape of current–voltage characteristic of a multi-tip cathode have been numerically estimated.

77 NANOSCIENCE AND NANOTECHNOLOGY↗
DOE OSTI2020

Visualizing Orbital Content of Electronic Bands in Anisotropic 2D Semiconducting ReSe 2

Many properties of layered materials change as they are thinned from their bulk forms down to single layers, with examples including indirect-to-direct band gap transition in 2H semiconducting transition metal dichalcogenides as well as thickness-dependent changes in the valence band structure in post-transition-metal monochalcogenides and black phosphorus. Here, we use angle-resolved photoemission spectroscopy to study the electronic band structure of monolayer ReSe 2 , a semiconductor with a distorted 1T structure and in-plane anisotropy. By changing the polarization of incoming photons, we demonstrate that for ReSe 2 , in contrast to the 2H materials, the out-of-plane transition metal dz2 and chalcogen pz orbitals do not contribute significantly to the top of the valence band, which explains the reported weak changes in the electronic structure of this compound as a function of layer number. We estimate a band gap of 1.7 eV in pristine ReSe 2 using scanning tunneling spectroscopy and explore the implications on the gap following surface doping with potassium. Additionally, a lower bound of 1.4 eV is estimated for the gap in the fully doped case, suggesting that doping-dependent many-body effects significantly affect the electronic properties of ReSe 2 . Our results, supported by density functional theory calculations, provide insight into the mechanisms behind polarization-dependent optical properties of rhenium dichalcogenides and highlight their place among two-dimensional crystals.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2018

How accurate are static polarizability predictions from density functional theory? An assessment over 132 species at equilibrium geometry

Static polarizabilities are the first response of the electron density to electric fields, and are therefore important for predicting intermolecular and molecule-field interactions. They also offer a global measure of the accuracy of the treatment of excited states by density functionals in a formally exact manner. We have developed a database of benchmark static polarizabilities for 132 small species at equilibrium geometry, using coupled cluster theory through triple excitations (extrapolated to the complete basis set limit), for the purpose of developing and assessing density functionals. The performance of 60 popular and recent functionals are also assessed, which indicates that double hybrid functionals perform the best, having RMS relative errors in the range of 2.5-3.8%. Many hybrid functionals also give quite reasonable estimates with 4-5% RMS relative error. A few meta-GGAs like mBEEF and MVS yield performance comparable to hybrids, indicating potential for improved excited state predictions relative to typical local functionals. Some recent functionals however are found to be prone to catastrophic failure (possibly as a consequence of overparameterization), indicating a need for caution in applying these.

74 ATOMIC AND MOLECULAR PHYSICS↗
DOE OSTI2023

The two-point correlation function covariance with fewer mocks

We present FITCOV an approach for accurate estimation of the covariance of two-point correlation functions that requires fewer mocks than the standard mock-based covariance. This can be achieved by dividing a set of mocks into jackknife regions and fitting the correction term first introduced in Mohammad & Percival (2022), such that the mean of the jackknife covariances corresponds to the one from the mocks. This extends the model beyond the shot-noise limited regime, allowing it to be used for denser samples of galaxies. We test the performance of our fitted jackknife approach, both in terms of accuracy and precision, using lognormal mocks with varying densities and approximate EZmocks mimicking the Dark Energy Spectroscopic Instrument LRG and ELG samples in the redshift range of z = [0.8, 1.1]. We find that the Mohammad–Percival correction produces a bias in the two-point correlation function covariance matrix that grows with number density and that our fitted jackknife approach does not. We also study the effect of the covariance on the uncertainty of cosmological parameters by performing a full-shape analysis. We demonstrate that our fitted jackknife approach based on 25 mocks can recover unbiased and as precise cosmological parameters as the ones obtained from a covariance matrix based on 1000 or 1500 mocks, while the Mohammad–Percival correction produces uncertainties that are twice as large.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2018

Thin-Film Thermal Conductivity Measurements Using Superconducting Nanowires

We present a simple experimental scheme for estimating the cryogenic thermal transport properties of thin films using superconducting nanowires. In a parallel array of nanowires, the heat from one nanowire in the normal state changes the local temperature around adjacent nanowires, reducing their switching current. Calibration of this change in switching current as a function of bath temperature provides an estimate of the temperature as a function of displacement from the heater. This provides a method of determining the contribution of substrate heat transport to the cooling time of superconducting nanowire single-photon detectors. Understanding this process is necessary for successful electrothermal modeling of superconducting nanowire systems.

77 NANOSCIENCE AND NANOTECHNOLOGY↗
DOE OSTI2016

SU-F-T-301: Planar Dose Pass Rate Inflation Due to the MapCHECK Measurement Uncertainty Function

Purpose: To quantify the effect of the Measurement Uncertainty function on planar dosimetry pass rates, as analyzed with Sun Nuclear Corporation analytic software (“MapCHECK” or “SNC Patient”). This optional function is toggled on by default upon software installation, and automatically increases the user-defined dose percent difference (%Diff) tolerance for each planar dose comparison. Methods: Dose planes from 109 IMRT fields and 40 VMAT arcs were measured with the MapCHECK 2 diode array, and compared to calculated planes from a commercial treatment planning system. Pass rates were calculated within the SNC analytic software using varying calculation parameters, including Measurement Uncertainty on and off. By varying the %Diff criterion for each dose comparison performed with Measurement Uncertainty turned off, an effective %Diff criterion was defined for each field/arc corresponding to the pass rate achieved with MapCHECK Uncertainty turned on. Results: For 3%/3mm analysis, the Measurement Uncertainty function increases the user-defined %Diff by 0.8–1.1% average, depending on plan type and calculation technique, for an average pass rate increase of 1.0–3.5% (maximum +8.7%). For 2%, 2 mm analysis, the Measurement Uncertainty function increases the user-defined %Diff by 0.7–1.2% average, for an average pass rate increase of 3.5–8.1% (maximum +14.2%). The largest increases in pass rate are generally seen with poorly-matched planar dose comparisons; the MapCHECK Uncertainty effect is markedly smaller as pass rates approach 100%. Conclusion: The Measurement Uncertainty function may substantially inflate planar dose comparison pass rates for typical IMRT and VMAT planes. The types of uncertainties incorporated into the function (and their associated quantitative estimates) as described in the software user’s manual may not accurately estimate realistic measurement uncertainty for the user’s measurement conditions. Pass rates listed in published reports or otherwise compared to the results of other users or vendors should clearly indicate whether the Measurement Uncertainty function is used.

60 APPLIED LIFE SCIENCES↗
DOE OSTI2021

Extraction of the specific shear viscosity of quark-gluon plasma from two-particle transverse momentum correlations

The specific shear viscosity, η/s, of the quark-gluon plasma formed in ultrarelativistic heavy-ion collisions at RHIC and LHC is estimated based on the progressive longitudinal broadening of transverse momentum two-particle correlators, G 2 , reported as a function of collision centrality by the STAR and ALICE experiments. Estimates are computed as a function of collision centrality using the Gavin ansatz which relates the G 2 longitudinal broadening to the specific shear viscosity. Freeze out times required for the use of the ansatz are computed using a linear fit of freeze out times reported as a function of the cubic root of the charged particle pseudorapidity density (dN ch /dη) 1/3 . Estimates of η/s based on ALICE data exhibit little to no dependence on collision centrality at LHC energy, while estimates obtained from STAR data hint that η/s might be a function of collision centrality at top RHIC energy.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2023

High-dimensional multivariate autoregressive model estimation of human electrophysiological data using fMRI priors

Multivariate autoregressive (MVAR) model estimation enables assessment of causal interactions in brain networks. However, accurately estimating MVAR models for high-dimensional electrophysiological recordings is challenging due to the extensive data requirements. Hence, the applicability of MVAR models for study of brain behavior over hundreds of recording sites has been very limited. Prior work has focused on different strategies for selecting a subset of important MVAR coefficients in the model to reduce the data requirements of conventional least-squares estimation algorithms. Here we propose incorporating prior information, such as resting state functional connectivity derived from functional magnetic resonance imaging, into MVAR model estimation using a weighted group least absolute shrinkage and selection operator (LASSO) regularization strategy. The proposed approach is shown to reduce data requirements by a factor of two relative to the recently proposed group LASSO method of Endemann et al (Neuroimage 254:119057, 2022) while resulting in models that are both more parsimonious and more accurate. The effectiveness of the method is demonstrated using simulation studies of physiologically realistic MVAR models derived from intracranial electroencephalography (iEEG) data. The robustness of the approach to deviations between the conditions under which the prior information and iEEG data is obtained is illustrated using models from data collected in different sleep stages. This approach allows accurate effective connectivity analyses over short time scales, facilitating investigations of causal interactions in the brain underlying perception and cognition during rapid transitions in behavioral state.

62 RADIOLOGY AND NUCLEAR MEDICINE↗
DOE OSTI2018

Generalized Multiscale Finite Element Methods with energy minimizing oversampling

In this work, we propose a general concept for constructing multiscale basis functions within Generalized Multiscale Finite Element Method, which uses oversampling and stable decomposition. The oversampling refers to using larger regions in constructing multiscale basis functions and stable decomposition allows estimating the local errors. The analysis of multiscale methods involves decomposing the error by coarse regions, where each error contribution is estimated. In this estimate, we often use oversampling techniques to achieve a fast convergence. We demonstrate our concepts in the mixed, the Interior Penalty Discontinuous Galerkin, and Hybridized Discontinuous Galerkin discretizations. One of the important features of the proposed basis functions is that they can be used in online Generalized Multiscale Finite Element Method, where one constructs multiscale basis functions using residuals. In these problems, it is important to achieve a fast convergence, which can be guaranteed if we have a stable decomposition. In our numerical results, we present examples for both offline and online multiscale basis functions. Our numerical results show that one can achieve a fast convergence when using online basis functions. Moreover, we observe that coupling using Hybridized Discontinuous Galerkin provides a better accuracy compared with Interior Penalty Discontinuous Galerkin, which is due to using multiscale glueing functions.

42 ENGINEERING↗
DOE OSTI2015

Black hole and galaxy coevolution from continuity equation and abundance matching

We investigate the coevolution of galaxies and hosted supermassive black holes (BHs) throughout the history of the universe by a statistical approach based on the continuity equation and the abundance matching technique. Specifically, we present analytical solutions of the continuity equation without source terms to reconstruct the supermassive BH mass function from the active galactic nucleus (AGN) luminosity functions. Such an approach includes physically motivated AGN light curves tested on independent data sets, which describe the evolution of the Eddington ratio and radiative efficiency from slim- to thin-disk conditions. We nicely reproduce the local estimates of the BH mass function, the AGN duty cycle as a function of mass and redshift, along with the Eddington ratio function and the fraction of galaxies with given stellar mass hosting an AGN with given Eddington ratio. We exploit the same approach to reconstruct the observed stellar mass function at different redshift from the ultraviolet and far-IR luminosity functions associated with star formation in galaxies. These results imply that the build-up of stars and BHs in galaxies occurs via in situ processes, with dry mergers playing a marginal role at least for stellar masses ≲3×10{sup 11} M{sub ⊙} and BH masses ≲10{sup 9} M{sub ⊙}, where the statistical data are more secure and less biased by systematic errors. In addition, we develop an improved abundance matching technique to link the stellar and BH content of galaxies to the gravitationally dominant dark matter (DM) component. The resulting relationships constitute a testbed for galaxy evolution models, highlighting the complementary role of stellar and AGN feedback in the star formation process. In addition, they may be operationally implemented in numerical simulations to populate DM halos or to gauge subgrid physics. Moreover, they may be exploited to investigate the galaxy/AGN clustering as a function of redshift, mass, and/or luminosity. In fact, the clustering properties of BHs and galaxies are found to be in full agreement with current observations, thus further validating our results from the continuity equation. Finally, our analysis highlights that (i) the fraction of AGNs observed in the slim-disk regime, where most of the BH mass is accreted, increases with redshift; and (ii) already at z≳6 a substantial amount of dust must have formed over timescales ≲10{sup 8} yr in strongly star-forming galaxies, making these sources well within the reach of ALMA surveys in (sub)millimeter bands.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2023

Automating methods for estimating metabolite volatility

The volatility of metabolites can influence their biological roles and inform optimal methods for their detection. Yet, volatility information is not readily available for the large number of described metabolites, limiting the exploration of volatility as a fundamental trait of metabolites. Here, we adapted methods to estimate vapor pressure from the functional group composition of individual molecules (SIMPOL.1) to predict the gas-phase partitioning of compounds in different environments. We implemented these methods in a new open pipeline called volcalc that uses chemoinformatic tools to automate these volatility estimates for all metabolites in an extensive and continuously updated pathway database: the Kyoto Encyclopedia of Genes and Genomes (KEGG) that connects metabolites, organisms, and reactions. We first benchmark the automated pipeline against a manually curated data set and show that the same category of volatility (e.g., nonvolatile, low, moderate, high) is predicted for 93% of compounds. We then demonstrate how volcalc might be used to generate and test hypotheses about the role of volatility in biological systems and organisms. Specifically, we estimate that 3.4 and 26.6% of compounds in KEGG have high volatility depending on the environment (soil vs. clean atmosphere, respectively) and that a core set of volatiles is shared among all domains of life (30%) with the largest proportion of kingdom-specific volatiles identified in bacteria. With volcalc , we lay a foundation for uncovering the role of the volatilome using an approach that is easily integrated with other bioinformatic pipelines and can be continually refined to consider additional dimensions to volatility. The volcalc package is an accessible tool to help design and test hypotheses on volatile metabolites and their unique roles in biological systems.

59 BASIC BIOLOGICAL SCIENCES↗
DOE OSTI2017

Scale-invariant Cosmology and CMB Temperatures as a Function of Redshifts

Cosmological models assuming the scale invariance of the macroscopic empty space show an accelerated expansion, without calling for some unknown particles. Several comparisons between models and observations (tests on distances, m−z diagram, Ω{sub Λ} versus Ω{sub m} plot, age versus H {sub 0}, H(z) versus z, transition braking-acceleration) have indicated an impressive agreement. We pursue the tests with the CMB temperatures T{sub CMB} as a function of redshifts z. CO molecules in DLA systems provide the most accurate excitation temperatures T{sub exc} up to z≈2.7. Such data need corrections for local effects like particle collisions, optical depths, UV radiation, etc., We estimate these corrections as a function of the (CO/H{sub 2}) ratios from far-UV observations of CO molecules in the Galaxy. The results show that it is not sufficient to apply theoretical collisional corrections to get the proper values of T{sub CMB} versus z. Thus, the agreement often found with the standard model may be questioned. The T{sub CMB}(z) relation needs further careful attention and the same for the scale-invariant cosmology in view of its positive tests.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2024

Mortality attributable to PM 2.5 from wildland fires in California from 2008 to 2018

In California, wildfire risk and severity have grown substantially in the last several decades. Research has characterized extensive adverse health impacts from exposure to wildfire-attributable fine particulate matter (PM 2.5 ), but few studies have quantified long-term outcomes, and none have used a wildfire-specific chronic dose-response mortality coefficient. Here, we quantified the mortality burden for PM 2.5 exposure from California fires from 2008 to 2018 using Community Multiscale Air Quality modeling system wildland fire PM 2.5 estimates. We used a concentration-response function for PM 2.5 , applying ZIP code–level mortality data and an estimated wildfire-specific dose-response coefficient accounting for the likely toxicity of wildfire smoke. We estimate a total of 52,480 to 55,710 premature deaths are attributable to wildland fire PM 2.5 over the 11-year period with respect to two exposure scenarios, equating to an economic impact of $\$432$ to $\$456$ billion. These findings extend evidence on climate-related health impacts, suggesting that wildfires account for a greater mortality and economic burden than indicated by earlier studies.

60 APPLIED LIFE SCIENCES↗
DOE OSTI2017

Calculating Probability Densities with Homotopy and Applications to Particle Filters

In this work, we explore a homotopy sampling procedure and its generalization, loosely based on importance sampling, known as annealed importance sampling. The procedure makes use of a known probability distribution to find, via homotopy, the unknown normalization of a target distribution, as well as samples of the target distribution. We propose a reformulation of the method that leads to a rejection sampling alternative. Estimates of the error as a function of homotopy stages and sample averages are derived for the algorithmic version of the method. These estimates are useful in making computational efficiency decisions on how the calculation should proceed, given a computer architecture. Consideration is given to how the procedure can be adapted to Bayesian stationary and nonstationary estimation problems. The connection between homotopy sampling and thermodynamic integration is made. Emphasis is placed on the non-stationary problems, and in particular, on a sequential estimation technique known as particle filtering. It is shown that a modification of the particle filter framework to include the homotopy process can improve the computational robustness of particle filters.

97 MATHEMATICS AND COMPUTING↗