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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 1,657 records · Page 92
All sourcesNASA NTRSDOE OSTI
DOE OSTI2014

Rotational spectrum of tryptophan

The rotational spectrum of the natural amino acid tryptophan has been observed for the first time using a combination of laser ablation, molecular beams, and Fourier transform microwave spectroscopy. Independent analysis of the rotational spectra of individual conformers has conducted to a definitive identification of two different conformers of tryptophan, with one of the observed conformers never reported before. The analysis of the {sup 14}N nuclear quadrupole coupling constants is of particular significance since it allows discrimination between structures, thus providing structural information on the orientation of the amino group. Both observed conformers are stabilized by an O–H···N hydrogen bond in the side chain and a N–H···π interaction forming a chain that reinforce the strength of hydrogen bonds through cooperative effects.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2019

No Slip CMB

No Slip Gravity is a simple modified gravity theory with only one free function and the interesting characteristic that— unlike many modified gravity theories—it suppresses growth. This allows it to fit current redshift space distortion and σ8 mass fluctuation amplitude data better than ΛCDM in general relativity, while retaining a ΛCDM background expansion and hence distances. Since it has no gravitational slip it alters equally CMB lensing and matter density growth, and in addition affects the CMB gravitational wave B-mode polarization power spectrum. We investigate and compute the effects of No Slip Gravity for CMB lensing and B-modes, and present a simple analytic approximation. Using a Monte Carlo analysis, we place constraints on the theory from current CMB data.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2019

Low energy muon neutrino reconstruction in MicroBooNE

MicroBooNE is a Liquid Argon Time Projection Chamber (LArTPC) neutrino experiment on the Booster Neutrino Beamline at the Fermi National Accelerator Laboratory, with an 85-tonne active mass. One of MicroBooNE’s primary physics goals is to investigate the excess of electron neutrino events seen by MiniBooNE in the [200-600] MeV range. MicroBooNE will constrain the intrinsic electron neutrino component of the beam by measuring the muon neutrino spectrum. Several low-energy excess analyses are taking place in parallel, using independent reconstructions and selection schemes. This paper will focus on a low-energy excess analysis that makes use of deep learning algorithms applied to the high-resolution images provided by the MicroBooNE LArTPC. We present a novel 3D event reconstruction based on computer vision tools and a stochastic search algorithm, yielding a 2.2% energy resolution for 1μ1p muon neutrino interactions in the [200-1500] MeV range.

46 INSTRUMENTATION RELATED TO NUCLEAR SCIENCE AND ↗
DOE OSTI2022

The evolution of the heaviest supermassive black holes in jetted AGNs

ABSTRACT We present the space density evolution, from z = 1.5 up to z = 5.5, of the most massive ($M \ge 10^9\, \mathrm{M}_{\odot }$) black holes hosted in jetted active galactic nuclei (AGNs). The analysis is based on a sample of 380 luminosity-selected (λL1350 ≥ 1046 erg s−1 and $P_{5\, \text{GHz}}\ge 10^{27}$ W Hz−1) flat spectrum radio quasars (FSRQs) obtained from the Cosmic Lens All Sky Survey (CLASS). These sources are known to be face-on jetted AGNs (i.e. blazars) and can be exploited to infer the abundance of all the (misaligned) jetted AGNs, using a geometrical argument. We then compare the space density of the most massive supermassive black holes hosted in jetted AGNs with those present in the total population (mostly composed by non-jetted AGNs). We find that the space density has a peak at z ∼ 3, which is significantly larger than the value observed in the total AGN population with similar optical/UV luminosities (z ∼ 2.2), but not as extreme as the value previously inferred from X-ray-selected blazars (z ≳ 4). The jetted fraction (jetted AGNs/total AGNs) is overall consistent with the estimates in the local Universe (10–20 per cent) and at high redshift, assuming Lorentz bulk factors Γ ≈ 5. Finally, we find a marginal decrease in the jetted fraction at high redshifts (by a factor of ∼2). All these evidences point towards a different evolutionary path in the jetted AGNs compared to the total AGN population.

(galaxies:) quasars: supermassive black holes↗
DOE OSTI2013

HESS and Fermi-LAT discovery of γ-rays from the blazar 1ES 1312-423

In this study, a deep observation campaign carried out by the High Energy Stereoscopic System (HESS) on Centaurus A enabled the discovery of γ-rays from the blazar 1ES 1312-423, 2° away from the radio galaxy. With a differential flux at 1 TeV of (Φ1 TeV) = (1.9 ± 0.6stat ± 0.4sys) × 10 -13 cm -2 s -1 TeV -1 corresponding to 0.5 percent of the Crab nebula differential flux and a spectral index Γ = 2.9 ± 0.5stat ± 0.2sys, 1ES 1312-423 is one of the faintest sources ever detected in the very high energy (E > 100 GeV) extragalactic sky. A careful analysis using three and a half years of Fermi Large Area Telescope (Fermi-LAT) data allows the discovery at high energies (E > 100 MeV) of a hard spectrum (Γ = 1.4 ± 0.4stat ± 0.2sys) source coincident with 1ES 1312-423. Radio, optical, UV and X-ray observations complete the spectral energy distribution of this blazar, now covering 16 decades in energy. Lastly, the emission is successfully fitted with a synchrotron self-Compton model for the non-thermal component, combined with a blackbody spectrum for the optical emission from the host galaxy.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2025

Impact of hole polaron formation on excitonic transitions in MgO from first principles

Here, we present a first-principles investigation of the excitonic properties of magnesia (MgO), an ionic insulator known to host hole polarons. We combine a density functional theory-based approach for structural relaxation in the presence of the hole and many-body perturbation theory to describe the excitonic properties. We determine that the hole polaron introduces new in-gap occupied states 0.6–0.8 eV above the valence band maximum that lead to two low-energy peaks in the optical spectrum. The predicted redshift of the lowest-energy transition due to polaron formation of 0.8 eV agrees well with the experimental Stokes shift of 0.8–0.9 eV. Analysis of the exciton wave function indicates that the electron-hole pair consists of a localized hole and delocalized electron, but that the wave function retains its Wannier-Mott character even in the presence of the hole polaron. Our study demonstrates that combining these previously established methods allows for a relatively computationally inexpensive approach to studying the exciton polaron in materials where only one charge carrier forms a polaron.

electronic structure↗
DOE OSTI2014

Atomic scale study of polar Lomer–Cottrell and Hirth lock dislocation cores in CdTe

Dislocation cores have long dominated the electronic and optical behaviors of semiconductor devices and detailed atomic characterization is required to further explore their effects. Miniaturization of semiconductor devices to nanometre scale also puts emphasis on a material's mechanical properties to withstand failure due to processing or operational stresses. Sessile junctions of dislocations provide barriers to propagation of mobile dislocations and may lead to work-hardening. The sessile Lomer–Cottrell and Hirth lock dislocations, two stable lowest elastic energy stair-rods, are studied in this paper. More specifically, using atomic resolution high-angle annular dark-field imaging and atomic-column-resolved X-ray spectrum imaging in an aberration-corrected scanning transmission electron microscope, dislocation core structures are examined in zinc-blende CdTe. A procedure is outlined for atomic scale analysis of dislocation junctions which allows determination of their identity with specially tailored Burgers circuits and also formation mechanisms of the polar core structures based on Thompson's tetrahedron adapted to reactions of polar dislocations as they appear in CdTe and other zinc-blende solids. Strain fields associated with the dislocations calculated via geometric phase analysis are found to be diffuse and free of `hot spots' that reflect compact structures and low elastic energy of the pure-edge stair-rods.

CdTe↗
DOE OSTI2020

Si-based materials for lithium-ion batteries XI. 70% surface-modified Si/C/perfluorooctene-carbon black/lithiated polyacrylic acid electrode

X-ray photoelectron spectroscopy was used to analyze a 70% Si/C/perfluorooctene-carbon black/lithiated polyacrylic acid electrode fabricated at the Cell Analysis, Modeling, and Prototyping (CAMP) Facility, Argonne National Laboratory. The spectra were obtained using incident monochromatic Al K α radiation at 1486.6 eV (0.83 401 nm). A survey spectrum together with O 1s, C 1s, and Si 2p are presented. The spectra indicate the principal core level photoelectron and Auger electron signals with only minor sodium, copper, calcium, and lithium signals and show the expected silicon-carbon, carbon-fluorine, and silicon-fluorine species related to the surface modification process in addition to oxidized carbon and silicon due to atmospheric exposure.

25 ENERGY STORAGE↗
DOE OSTI2017

Crystal Structure of the New Investigational Drug Candidate VT-1598 in Complex with Aspergillus fumigatus Sterol 14α-Demethylase Provides Insights into Its Broad-Spectrum Antifungal Activity

ABSTRACT Within the past few decades, the incidence and complexity of human fungal infections have increased, and therefore, the need for safer and more efficient, broad-spectrum antifungal agents is high. In the study described here, we characterized the new tetrazole-based drug candidate VT-1598 as an inhibitor of sterol 14α-demethylase (CYP51B) from the filamentous fungus Aspergillus fumigatus . VT-1598 displayed a high affinity of binding to the enzyme in solution (dissociation constant, 13 ± 1 nM) and in the reconstituted enzymatic reaction was revealed to have an inhibitory potency stronger than the potencies of all other simultaneously tested antifungal drugs, including fluconazole, voriconazole, ketoconazole, and posaconazole. The X-ray structure of the VT-1598/ A. fumigatus CYP51 complex was determined and depicts the distinctive binding mode of the inhibitor in the enzyme active site, suggesting the molecular basis of the improved drug potency and broad-spectrum antifungal activity. These data show the formation of an optimized hydrogen bond between the phenoxymethyl oxygen of VT-1598 and the imidazole ring nitrogen of His374, the CYP51 residue that is highly conserved across fungal pathogens and fungus specific. Comparative structural analysis of A. fumigatus CYP51/voriconazole and Candida albicans CYP51/VT-1161 complexes supports the role of H bonding in fungal CYP51/inhibitor complexes and emphasizes the importance of an optimal distance between this interaction and the inhibitor-heme iron interaction. Cellular experiments using two A. fumigatus strains (strains 32820 and 1022) displayed a direct correlation between the effects of the drugs on CYP51B activity and fungal growth inhibition, indicating the noteworthy anti- A. fumigatus potency of VT-1598 and confirming its promise as a broad-spectrum antifungal agent.

Hargrove, Tatiana Y.↗
DOE OSTI2017

Optical analysis of nanoparticle packing after drying in microdroplets

The optical spectra of nanostructured patterns with different degrees of order, obtained by dehydration self-assembly of nanoparticles in solution microdroplets placed on a planar substrate, have been analyzed. The reflectance spectrum of the best-ordered pattern contains a characteristic peak, the position of which is determined by the average lattice period in the layer. It is shown that the height of this peak depends on the degree of order of the pattern structure. Patterns with different degrees of order have been simulated using a software for modeling the self-assembly process, which takes into account the properties of particles, substrate, and solvent, as well as the contact line dynamics during solvent evaporation. A peak occurs in the reflectance spectrum due to the resonance Rayleigh scattering in the ordered layer. The described technique for optical diagnostics can be used to analyze the degree of particle order in a pattern.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2016

Measuring Li + inventory losses in LiCoO 2 /graphite cells using Raman microscopy

Here, the contribution from loss of Li + inventory to capacity fade is described for slow rates (C/10) and long-term cycling (up to 80 cycles). It was found through electrochemical testing and ex-situ Raman analysis that at these slow rates, the entirety of capacity loss up to 80 cycles can be explained by loss of Li + inventory in the cell. The Raman spectrum of LiCoO 2 is sensitive to the state of lithiation and can therefore be leveraged to quantify the state of lithiation for individual particles. With these Raman derived estimates, the lithiation state of the cathode in the discharged state is compared to electrochemical data as a function of cycle number. High correlation is found between Raman quantifications of cycleable lithium and the capacity fade. Additionally, the linear relationship between discharge capacity and cell overpotential suggests that the loss of capacity stems from an impedance rise of the electrodes, which based on Li inventory losses, is caused by SEI formation and repair.

25 ENERGY STORAGE↗
DOE OSTI2021

Analysis of pump-to-signal noise transfer in two-stage ultra-broadband optical parametric chirped-pulse amplification

In optical parametric chirped-pulse amplification (OPCPA), pump temporal intensity modulation is transferred to the chirped-signal spectrum via instantaneous parametric gain and results in contrast degradation of the recompressed signal. We investigate, for the first time to our knowledge, the pump-to-signal noise transfer in a two-stage ultra-broadband OPCPA pumped by a single laser and show the dependence of pump-induced signal noise, characterized both before and after pulse compression, on the difference in pump-seed delay in the two stages. We demonstrate an up-to-15-dB reduction of the pump-induced contrast degradation via pump-seed delay optimization. Experiments and simulations show that, even when parametric amplifiers are operated in saturation, the pump-seed delay can be used to minimize the pump-induced contrast degradation that is attributed largely to the noises from the unsaturated edges of the pulse and that of the beam.

47 OTHER INSTRUMENTATION↗
DOE OSTI2023

DES Y3 + KiDS-1000: Consistent cosmology combining cosmic shear surveys

We present a joint cosmic shear analysis of the Dark Energy Survey (DES Y3) and the Kilo-Degree Survey (KiDS-1000) in a collaborative effort between the two survey teams. We find consistent cosmological parameter constraints between DES Y3 and KiDS-1000 which, when combined in a joint-survey analysis, constrain the parameter $S_8 = \sigma_8 \sqrt{\Omega_{\rm m}/0.3}$ with a mean value of $0.790^{+0.018}_{-0.014}$. The mean marginal is lower than the maximum a posteriori estimate, $S_8=0.801$, owing to skewness in the marginal distribution and projection effects in the multi-dimensional parameter space. Our results are consistent with $S_8$ constraints from observations of the cosmic microwave background by Planck, with agreement at the $1.7\sigma$ level. We use a Hybrid analysis pipeline, defined from a mock survey study quantifying the impact of the different analysis choices originally adopted by each survey team. We review intrinsic alignment models, baryon feedback mitigation strategies, priors, samplers and models of the non-linear matter power spectrum.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2018

lmprovements and Path Forward for Regulatory Acceptance of SAS4A/SASSYS-1

In the U.S., a key component of the commercialization of advanced reactors is completion of a license application, which must ultimately be approved by the Nuclear Regulatory Commission (NRC). The NRC’s approval of the license application is contingent on, among other things, satisfactory demonstration of the design basis and response to transient and accident scenarios using accepted codes and methods. This effort seeks to improve the regulatory acceptability of the SAS4A/SASSYS-1 advanced reactor design and safety analysis system software by identifying and addressing gaps in the SAS4A/SASSYS-1 documentation basis that support software qualification and dedication. The software’s unique capabilities to assess inherent fast spectrum feedback effects and passive safety features, which facilitate assessment of key safety metrics, position it as a key licensing tool in the field of sodium-cooled fast reactors (SFR).

21 SPECIFIC NUCLEAR REACTORS AND ASSOCIATED PLANTS↗
DOE OSTI2017

Central Engine and Host Galaxy of RXJ 1301.9+2747: A Multiwavelength View of a Low-mass Black Hole Active Galactic Nuclei with Ultra-soft X-Ray Emission

RXJ 1301.9+2747 is an optically identified very-low-mass AGN candidate with M{sub BH}∼1×10{sup 6} M{sub ⊙}, which shows extremely soft X-ray emission and unusual X-ray variability in the form of short-lived flares. We present an analysis of multiwavelength observations of RXJ 1301.9+2747 in order to study the properties of the active nucleus and its host galaxy. The UV-to-X-ray spectrum in the quiescent state can be well and self-consistently described by a thermal and a Comptonized emission from the accretion disk, with the black body dominating ∼70% of the X-rays in the 0.2–2 keV. The same model can describe the X-ray spectrum in the flare state, but the Comptonized component becomes dominant (∼80%). The best fit implies an Eddington ratio of ∼0.14 and a black-hole mass of (1.7−2.8)×10{sup 6} M {sub ⊙}, in agreement with the estimation from the optical data within errors. However, the best-fitting model under predicts the optical flux for the HST point source by a factor of ∼2. The excess of nuclear optical emission could be attributed to a nuclear stellar cluster, which is frequently seen in low-mass AGNs. The X-ray to optical spectral slope (α{sub ox}) is lower than in most other active galaxies, which may be attributed to intrinsically X-ray weakness due to very little hot and optically thin coronal emission. We performed a pilot search for weak or hidden broad emission lines using optical spectropolarimetry observations, but no polarized broad lines are detected. The host galaxy appears to be a disk galaxy with a boxy pseudobulge or nuclear bar accounting for ∼15% of the total starlight, which is consistent with the general characteristics of the host of low-mass AGNs.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2025

The Kangaroo’s First Hop: The Early Fast Cooling Phase of EP250108a/SN 2025kg

Fast X-ray transients are a rare and poorly understood population of events. Previously difficult to detect in real time, the launch of the Einstein Probe with its Wide-field X-ray Telescope has led to a rapid expansionof the sample and allowed the exploration of these transients across the electromagnetic spectrum. EP250108a is a recently detected example linked to an optical counterpart, SN 2025kg, or “the kangaroo.” Together with a companion Letter we present our observing campaign and analysis of this event. In this letter, we focus on the early evolution of the optical counterpart over the first 6 days, including our measurement of the redshift of z = 0.17641. We compare to other supernovae and fast transients showing similar features, finding significant similarities with SN 2006aj and SN 2020bvc, and show that the source is well modelled by a rapidly expanding cooling blackbody. We show the observed X-ray and radio properties are consistent with a collapsar-powered jet that is low energy (≲10 51 erg) and/or fails to break out of the dense material surrounding it. While we examine the possibility that the optical emission emerges from the shock produced as the supernova ejecta expand into a dense shell of circumstellar material, due to our X-ray and radio inferences, we favour a model where it arises from a shocked cocoon resulting from a trapped jet. This makes SN 2025 one of the few examples of this currently observationally rare event.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2025

Validation of the DESI DR2 Ly$\alpha$ BAO analysis using synthetic datasets

The second data release (DR2) of the Dark Energy Spectroscopic Instrument (DESI), containing data from the first three years of observations, doubles the number of Lyman-$\alpha$ (Ly$\alpha$) forest spectra in DR1 and it provides the largest dataset of its kind. To ensure a robust validation of the Baryonic Acoustic Oscillation (BAO) analysis using Ly$\alpha$ forests, we have made significant updates compared to DR1 to both the mocks and the analysis framework used in the validation. In particular, we present CoLoRe-QL, a new set of Ly$\alpha$ mocks that use a quasi-linear input power spectrum to incorporate the non-linear broadening of the BAO peak. We have also increased the number of realisations used in the validation to 400, compared to the 150 realisations used in DR1. Finally, we present a detailed study of the impact of quasar redshift errors on the BAO measurement, and we compare different strategies to mask Damped Lyman-$\alpha$ Absorbers (DLAs) in our spectra. The BAO measurement from the Ly$\alpha$ dataset of DESI DR2 is presented in a companion publication.

46 INSTRUMENTATION RELATED TO NUCLEAR SCIENCE AND ↗