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At least 199 records · Page 11
All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Prompt-fission-neutron spectra in the 239 Pu( n,f ) reaction

Prompt-fission-neutron spectra from Pu 239 ( n , f ) were measured with respect to Cf 252 spontaneous fission for incident neutron energies from 0.7 to 700 MeV at the Weapons Neutron Research facility (WNR) of the Los Alamos Neutron Science Center. A newly designed high-efficiency fission chamber was coupled to the highly segmented Chi-Nu neutron liquid scintillator array to detect neutrons emitted in fission events. The double time-of-flight technique was used to deduce the incident neutron energies from the spallation target and the outgoing-neutron energies from the fission chamber. Prompt-fission-neutron spectra (PFNS) were measured with respect to Cf 252 spontaneous fission down to 200 keV and up to about 12 MeV for all the incident neutron energies with typical total uncertainties well below 2 % up to about 7-MeV outgoing-neutron energy. The general trend of PFNS is well reproduced by JEFF3.3 and ENDF evaluations, although a better agreement is found with JEFF3.3. Discrepancies were observed for the low-energy part of the spectra, especially around the opening of the second-, third- and fourth-chance fission. Additionally, neutron average kinetic energies as a function of incident neutron energy are obtained experimentally with reported total uncertainties below 0.5 % . The measured values agree with the most recent data. The trend is fairly well reproduced by the JEFF3.3 evaluation, although it fails to reproduce the experimental values within their uncertainties.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗
DOE OSTI2024

Multicode benchmark on simulated Ti K-edge x-ray absorption spectra of Ti-O compounds

X-ray absorption spectroscopy (XAS) is an element-specific materials characterization technique that is sensitive to structural and electronic properties. First-principles simulated XAS has been widely used as a powerful tool to interpret experimental spectra and draw physical insights. Recently, there has also been growing interest in building computational XAS databases to enable data analytics and machine learning applications. However, there are non-trivial differences among commonly used XAS simulation codes, both in underlying theoretical formalism and in technical implementation. Reliable and reproducible computational XAS databases require systematic benchmark studies. In this work, we benchmarked Ti K-edge XAS simulations of ten representative Ti-O binary compounds, which we refer to as the Ti-O-10 dataset, using three state-of-the-art codes: XSPECTRA, OCEAN and exciting. We systematically studied the convergence behavior with respect to the input parameters and developed a workflow to automate and standardize the calculations to ensure converged spectra. Our benchmark comparison considers a 35 eV spectral range starting from the K-edge onset, representative of widely used near-edge spectra. Quantitative comparison over this range is based on Spearman’s rank correlation score (r sp ). Our results show: (1) the two Bethe-Salpeter equation (BSE) codes (OCEAN and exciting) have excellent agreement with an average $r$ $sp$ of 0.998; (2) good agreement is obtained between the core-hole potential code (XSPECTRA) and BSE codes (OCEAN and exciting) with an average $r$ $sp$ of 0.990, and this smaller $r$ $sp$ reflects the noticeable differences in the main edge spectral shape that can be primarily attributed to the difference in the strength of the screened core-hole potential; (3) simulations from both methods overall reproduce well the main experimental spectral features of rutile and anatase, and the different treatments of the screened core-hole potential have visible impact on pre-edge intensities and the peak ratio of the main edge; (4) there exist moderate differences in the relative edge alignment of the three codes with a standard deviation of about 0.2 eV, which arise from multiple contributions including the frozen core approximation, final state effects, and different approximations used for the self-energy correction. In conclusion, our benchmark study provides important standards for first-principles XAS simulations with broad impact in data-driven XAS analysis.

36 MATERIALS SCIENCE↗
DOE OSTI2021

Abridged spectral matrix inversion: parametric fitting of X-ray fluorescence spectra following integrative data reduction

Recent improvements in both X-ray detectors and readout speeds have led to a substantial increase in the volume of X-ray fluorescence data being produced at synchrotron facilities. This in turn results in increased challenges associated with processing and fitting such data, both temporally and computationally. Herein an abridging approach is described that both reduces and partially integrates X-ray fluorescence (XRF) data sets to obtain a fivefold total improvement in processing time with negligible decrease in quality of fitting. The approach is demonstrated using linear least-squares matrix inversion on XRF data with strongly overlapping fluorescent peaks. This approach is applicable to any type of linear algebra based fitting algorithm to fit spectra containing overlapping signals wherein the spectra also contain unimportant (non-characteristic) regions which add little (or no) weight to fitted values, e.g. energy regions in XRF spectra that contain little or no peak information.

46 INSTRUMENTATION RELATED TO NUCLEAR SCIENCE AND ↗
DOE OSTI2022

Comparison of SUSY spectra generators for natural SUSY and string landscape predictions

Models of natural supersymmetry give rise to a weak scale m weak ~ m W,Z,h ~ 100 GeV without any (implausible) finetuning of independent contributions to the weak scale. These models, which exhibit radiatively driven naturalness (RNS), are expected to arise from statistical analysis of the string landscape wherein large soft terms are favored, but subject to a not-too-large value of the derived weak scale in each pocket universe of the greater multiverse. The string landscape picture then predicts, using the Isajet SUSY spectra generator Isasugra, a statistical peak at m h ~ 125 GeV with sparticles generally beyond current LHC search limits. In this paper, we investigate how well these conclusions hold up using other popular spectra generators: SOFTSUSY, SPHENO and SUSPECT (SSS). We built a computer code DEW4SLHA which operates on SUSY Les Houches Accord files to calculate the associated electroweak naturalness measure Δ EW . The SSS generators tend to yield a Higgs mass peak ~125–127 GeV with a superparticle mass spectra rather similar to that generated by Isasugra. In an Appendix, we include loop corrections to Δ EW in a more standard notation.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2026

Substrate birefringence as a source of artifacts in spintronic THz emission spectra

Terahertz (THz) emission from spintronic THz emitters (STEs) has been extensively studied, both for its potential application in THz technologies and as a tool for probing spin dynamics, conductivity, and crystal anisotropy via time-domain THz spectroscopy. However, substrate birefringence can modify the emitted THz polarization, distorting the measured spectra and leading to potential misinterpretation of the results. While some aspects of substrate birefringence on THz emission have been studied in the time domain, its effects on THz spectra have not been discussed in detail. In the THz emission spectrum from STEs, we observe distinct spectral signatures that depend on sample orientation. To understand these signatures, we use STEs grown on c-cut sapphire and systematically vary the orientation of a (100) rutile TiO 2 window in both pump-through and THz-through geometries to identify the birefringence-induced effects. These findings demonstrate that substrate birefringence plays a critical role in the emitted THz spectrum and must be carefully considered in the analysis of time-domain THz spectroscopy data. We also show that artifacts from smaller birefringence can have a more misleading effect on the THz spectra.

Shrestha, Shreya [Univ. of Delaware, Newark, DE (U↗
DOE OSTI2024

Canopy reflectance spectra and photographs (raw data), Seward Peninsula, Alaska, 2022

Measurements of full-range (350–2500 nm) canopy spectral reflectance of Arctic plant species, plots, and transects at the Next Generation Ecosystem Experiment Arctic (NGEE Arctic) Teller Mile Marker (MM27) and Kougarok Fire Complex (KFC) sites, Seward Peninsula, Alaska. Spectra were collected in July 2022 using a handheld SVC HR-2014i spectroradiometer. All spectra were collected as calibrated surface radiance and converted to surface reflectance using 99.99% reflective Spectralon white reference standard. This data package includes unprocessed instrument output of the spectra signals (.sig) and, for some canopy measurements, photographs of the target taken by the SVC instrument camera or handheld digital camera (.jpg), GPS locations and file metadata (.csv).The Next-Generation Ecosystem Experiments: Arctic (NGEE Arctic), was a 15-year research effort (2012-2027) to reduce uncertainty in Earth System Models by developing a predictive understanding of carbon-rich Arctic ecosystems and feedbacks to climate. NGEE Arctic was supported by the Department of Energy's Office of Biological and Environmental Research.The NGEE Arctic project had two field research sites: 1) located within the Arctic polygonal tundra coastal region on the Barrow Environmental Observatory (BEO) and the North Slope near Utqiagvik (Barrow), Alaska and 2) multiple areas on the discontinuous permafrost region of the Seward Peninsula north of Nome, Alaska.Through observations, experiments, and synthesis with existing datasets, NGEE Arctic provided an enhanced knowledge base for multi-scale modeling and contributed to improved process representation at global pan-Arctic scales within the Department of Energy's Earth system Model (the Energy Exascale Earth System Model, or E3SM), and specifically within the E3SM Land Model component (ELM).

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2022

Infrared Absorption Spectra of H2SO4, SO3, SO2, and H2O at 300C and 350C

Mid infrared absorption spectra of sulfuric acid (H2SO4), sulfur trioxide (SO3), sulfur dioxide (SO2), and water (H2O) were collected in a high temperature gas cell operating at either 300C or 350C. The spectra were collected using tunable external cavity quantum cascade lasers (ECQCLs) tuning, which were capable of operating over the wavelength range from approximately 7 microns to 9 microns, where H2SO4 and SO3 have their strongest absorption features. The spectra can be used as a library for developing gas sensors.

infrared absorption↗
DOE OSTI2020

Investigation of finite-volume methods to capture shocks and turbulence spectra in compressible flows

The aim of the present paper is to provide a comparison between several finite-volume methods of different numerical accuracy: the second-order Godunov method with PPM interpolation and the high-order finite-volume WENO method. In this work, the results show that while on a smooth problem the high-order method performs better than the second-order one, when the solution contains a shock all the methods collapse to first-order accuracy. In the context of the decay of compressible homogeneous isotropic turbulence with shocklets, the actual overall order of accuracy of the methods reduces to second-order, despite the use of fifth-order reconstruction schemes at cell interfaces. Most important, results in terms of turbulent spectra are similar regardless of the numerical methods employed, except that the PPM method fails to provide an accurate representation in the high-frequency range of the spectra. It is found that this specific issue comes from the slope-limiting procedure and a novel hybrid PPM/WENO method is developed that has the ability to capture the turbulent spectra with the accuracy of a high-order method, but at the cost of the second-order Godunov method. Overall, it is shown that virtually the same physical solution can be obtained much faster by refining a simulation with the second-order method and carefully chosen numerical procedures, rather than running a coarse high-order simulation. Our results demonstrate the importance of evaluating the accuracy of a numerical method in terms of its actual spectral dissipation and dispersion properties on mixed smooth/shock cases, rather than by the theoretical formal order of convergence rate.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2020

Isotopic analysis of plutonium measured with very thick absorbers and high-granularity spectra

FRAM is LANL-designed software designed to extract plutonium and uranium isotopic information from gamma ray spectra. This is an important capability for NEST and STAB; however, FRAM performance has been poor when applied to field data collected in these programs. FRAM Version 5 (commercially available) was fine-tuned and validated for laboratory quality measurements but not for measurements of the high-mass and heavily shielded SNM items encountered in NEST. FRAM is untested for spectra collected with high-granularity lower resolution instruments such as the new 8-MeV Detective-X favored by STAB or the new custom electrocooled systems coming into use for NEST. FRAM Version 6.1 (unreleased) has improvements in physics capabilities, and parameter sets may be adapted that are more specific to NEST and STAB, which is what we have attempted for this assignment. Thick shielding attenuates gamma rays profoundly, especially those at low energy, making them too weak to be measured. The missing low-energy peaks force the analysis to employ only the highest-energy peaks. We adapted FRAM 6.1 for analysis of plutonium spectra obtained with very thick Pb filters (a surrogate for NEST-type configurations). New parameter sets employing only very high energy peaks were created for the analysis. High granularity and low resolution make deconvolution of the 600-keV region particularly challenging, and we have worked to optimally extract information from this region. The results shown in this paper give high confidence that we are on the right track. We used a combination of real and synthetically-modified data. Remaining work includes testing the new software and parameters against genuine data collected with Detective-X and new NEST systems, but such datasets at the moment are unavailable. It also remains to develop and test parameter sets specific to uranium and the new detectors.

07 ISOTOPE AND RADIATION SOURCES↗
DOE OSTI2024

Detection of Isotopes in Urban Source Search Gamma Spectra Using Hopfield Neural Network

Source search campaigns involve the measurement of consecutive background gamma-ray spectra obtained with a mobile detector-spectrometer, such as tellurium-doped sodium iodide NaI(Tl) scintillator detector-spectrometer. Counts are measured with NaI(Tl) detector in short acquisition intervals, such as one second. Detection of isotopes in search data is challenging because of the low signal-to-noise ratio (S/N) of the spectral lines and highly varying background due to naturally occurring radioactive material (NORM). In this work, we investigate the performance of the detection of orphan Cs-137, Am-241, and I-131 isotopes in a gamma ray data set obtained in a search survey. Isotopic detection is performed with a Hopfield Neural Network (HNN), which implements an auto-associative memory by matching incoming measurements to the closest one of its memory-stored signature patterns. HNN is trained on examples of spectra of calibrated isotopic sources with well-resolved spectral lines. During testing, HNN processes spectra with partially complete or distorted isotopic lines. The performance of the HNN detection algorithm is benchmarked with Precision, Recall, and F1 scores. Test results demonstrate the potential of HNN to detect the isotope of interest with high accuracy (F1 > 90%) for all isotopes in this study.

46 INSTRUMENTATION RELATED TO NUCLEAR SCIENCE AND ↗
DOE OSTI2023

Draft Specification for Representing Gamma Radiation Spectra in QR codes

This document defines a proposed specification for representing gamma radiation spectra, as commonly produced by handheld Radioisotope Identifiers, as a QR code, or as a Uniform Resource Identifier (URI). The intended primary application is transferring spectra between locations or devices using standard smart-phone capabilities when data transmission would otherwise be challenging or not possible. The proposed encoding also enables embedding of spectra within other documents as hyperlinks.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗
DOE OSTI2021

Core-Collapse Supernovae: From Neutrino-Driven 1D Explosions to Light Curves and Spectra.

We present broadband light curves and spectra for a suite of core-collapse supernova models computed self-consistently in spherical symmetry within the PUSH framework. We use the open source LANL code SuperNU to compute light curves and spectra. This data release covers only the electromagnetic counterparts of the models, not the models themselves, which were produced at North Carolina State University and used with permission. We follow spectra from the photospheric to the nebular phase. The data is released as machine-readable ASCII tables, with luminous flux tabulated by wavelength (or band for the broadband light curves) vs. time.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2026

GADRAS + Geant4 Simulated Gamma Spectra Dataset

This dataset contains GADRAS and Geant4 simulated gamma-ray energy spectra used in the papers "Sim-to-real supervised domain adaptation for radioisotope identification" (https://doi.org/10.1016/j.nima.2025.171159) and "Unsupervised domain adaptation for radioisotope identification in gamma spectroscopy" (https://arxiv.org/abs/2603.05719). Each spectrum contains a mixture of several different radioisotopes, and the goal of the analysis is to leverage domain adaptation techniques to use a model trained on source-domain spectra (GADRAS) to classify target-domain spectra (Geant4).

Lalor, Peter William [Pacific Northwest National L↗
DOE OSTI2024

Two-dimensional heteronuclear single quantum coherence (HSQC) NMR spectra of lignin isolated from Populus trichocarpa residues after CELF pretreatment and CBP fermentation

Here we present a curated dataset of a series of two-dimensional heteronuclear single quantum coherence (HSQC) nuclear magnetic resonance (NMR) spectra of lignin isolated from a woody energy crop (Populus trichocarpa) residues after co-solvent enhanced lignocellulosic fractionation (CELF) pretreatment and consolidated bioprocessing (CBP) process. The natural poplar variant GW-9947 from the Center for Bioenergy Innovation (CBI) was used. The poplar was knife milled and passed through a 1 mm sieve. The CELF pretreatment was performed in a Parr autoclave reactor with 7.5 wt % solids loading, 0.5 wt% H2SO4 as catalyst at 150°C with 15, 25 and 30 minutes, respectively. Tetrahydrofuran was added in a 1:1 mass ratio with water as the pretreatment solvent. The residues from CELF pretreatment were then subjected to CBP using the bacterium C. thermocellum DSM 1313. CBP fermentations were performed at 60 °C in a shaker at 50 grams/L solids loadings. Lignin was isolated from the pretreated samples after ball-milling in a porcelain jar with ceramic balls via Retsch PM 200 at 580 rpm for 2.5 h followed by enzymatic hydrolysis in acetate buffer (pH 4.8, 50 °C) for 48 h. The lignin samples were characterized using 13C–1H HSQC experiments which were performed in a Bruker Avance III HD 500 MHz NMR spectrometer operating at a frequency of 125.12 MHz for the 13C nucleus. A standard Bruker pulse sequence was used on a Prodigy platform cryoprobe. The dry lignin samples were dissolved in deuterated dimethylsulfoxide for HSQC experiments. The spectra were acquired under the following acquisition conditions: 210 ppm spectral width in F1 (13C) dimension with 256 data points and 11 ppm spectral width in F2 (1H) dimension with 1024 data points, a 90° pulse, a one bond C–H coupling constant of 145 Hz, a 1.0 s pulse delay, and 64 scans. All the data was processed using the TopSpin 3.6 software (Bruker BioSpin). The NMR spectra provides structural characteristics information about lignin remaining in solids after CELF (150 °C with 15, 25 and 30 minutes) process and C. thermocellum CBP.

Lignin structure, HSQC, poplar, CELF, CBP, CBI↗
DOE OSTI2024

Heteronuclear single quantum coherence (HSQC) NMR spectra of lignin isolated from switchgrass residues after fermentation with milling

Here we present a curated dataset of two-dimensional heteronuclear single quantum coherence (HSQC) nuclear magnetic resonance (NMR) spectra of lignin isolated from a herbaceous energy crop (Panicum virgatum L.). The lowland variant “Timber” switchgrass from Ernst seeds was used. The switchgrass was knife milled and passed through a 2 mm sieve prior to consolidated bioprocessing (CBP) process. Switchgrass was suspended in Milli-Q water and autoclaved for 90 min on liquid cycles. The residues after autoclaving were then subjected to CBP using coculture of Clostridium thermocellum (C. thermocellum DSM 1313 (LL1004)) and Thermoanaerobacterium thermosaccarolyticum ( T. thermosaccharolyticum HG-8 ATCC 31960 (LL1244)). Once-fermented and twice-fermented (FF) switchgrass were subjected to ball and disc milling in bioreactors at 55 °C and 60, 48 grams/L solids loadings for primary and secondary fermentation respectively. When fermentations were completed, the residual solids were rinsed with milli-Q water. Lignin was isolated from the pretreated residues after ball-milling in a porcelain jar with ceramic balls via Retsch PM 200 at 600 rpm for 2 h followed by enzymatic hydrolysis in acetate buffer (pH 4.8, 50 °C) for 48 h. The dry lignin samples were dissolved in deuterated dimethyl sulfoxide (d6) and characterized using 13C–1H HSQC in a Bruker Avance III HD 500-MHz NMR spectrometer. A standard Bruker pulse sequence (hsqcetgpsisp.2) was used on a Prodigy platform cryoprobe. The spectra were acquired with the following acquisition conditions: 230 ppm spectral width in F1 (13C) dimension with 256 data points and 12 ppm spectral width in F2 (1H) dimension with 2048 data points, a 90° pulse, with a C–H coupling constant of 145 Hz, a 1.0 s pulse delay, and 64 scans. Spectra were processed using the Bruker TopSpin 3.6 software.

Lignin, HSQC, Switchgrass, CBP , Ball mill, Disc m↗
DOE OSTI2022

Determination of Sodium Abundance Ratio from Low-resolution Stellar Spectra and Its Applications

We present a method to determine sodium abundance ratios ([Na/Fe]) using the Na i D doublet lines in low-resolution (R ~ 2000) stellar spectra. As stellar Na i D lines are blended with those produced by the interstellar medium, we developed a technique for removing the interstellar Na I D lines using the relationship between extinction, which is proportional to E(B – V), and the equivalent width of the interstellar Na i D absorption lines. When measuring [Na/Fe], we also considered corrections for nonlocal thermodynamic equilibrium (NLTE) effects. Comparisons with data from high-resolution spectroscopic surveys suggest that the expected precision of [Na/Fe] from low-resolution spectra is better than 0.3 dex for stars with [Fe/H] > –3.0. We also present a simple application employing the estimated [Na/Fe] values for a large number of stellar spectra from the Sloan Digital Sky Survey (SDSS). After classifying the SDSS stars into Na-normal, Na-high, and Na-extreme, we explore their relation to stars in Galactic globular clusters (GCs). We find that while the Na-high SDSS stars exhibit a similar metallicity distribution function (MDF) to that of the GCs, indicating that the majority of such stars may have originated from GC debris, the MDF of the Na-normal SDSS stars follows that of typical disk and halo stars. As there is a high fraction of carbon-enhanced metal-poor stars among the Na-extreme stars, they may have a non-GC origin, perhaps due to mass-transfer events from evolved binary companions.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2022

Extreme Variability Quasars in Their Various States. I. The Sample Selection and Composite SDSS Spectra

Extremely variable quasars (EVQs) are a population of sources showing large optical photometric variability revealed by time-domain surveys. The physical origin of such extreme variability is yet unclear. In this first paper of a series, we construct the largest-ever sample of 14,012 EVQs using more than 15 yr of photometric data from Sloan Digital Sky Survey (SDSS) and Pan-STARRS1. We divide the EVQs into five subsamples according to the relative brightness of each EVQ during SDSS spectroscopic observation compared with the mean brightness from photometric observations. Corresponding control samples of normal quasars are built with matched redshift, bolometric luminosity, and supermassive black hole mass. We obtain the composite SDSS spectra of EVQs in various states and their corresponding control samples. We find EVQs exhibit clearly bluer SDSS spectra during bright states and clearly redder spectra during dim states, consistent with the "bluer-when-brighter" trend widely seen in normal quasars. We further find that the line equivalent widths (EWs) of broad Mg II, C IV and [O III] (but not broad Hβ, which is yet puzzling) gradually decreases from the dim state to the bright state, similar to the so-called intrinsic Baldwin effect commonly seen in normal active galactic nuclei. In addition, EVQs have consistently larger line EWs compared with the control samples. We also see that EVQs show slight excess in the very broad line component compared with control samples. Possible explanations for the discoveries are discussed. Our findings support the hypothesis that EVQs are in the tail of a broad distribution of quasar properties but are not a distinct population.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2022

Simulation of Stark-broadened Hydrogen Balmer-line Shapes for DA White Dwarf Synthetic Spectra

Abstract White dwarfs (WDs) are useful across a wide range of astrophysical contexts. The appropriate interpretation of their spectra relies on the accuracy of WD atmosphere models. One essential ingredient of atmosphere models is the theory used for the broadening of spectral lines. To date, the models have relied on Vidal et al., known as the unified theory of line broadening (VCS). There have since been advancements in the theory; however, the calculations used in model atmosphere codes have only received minor updates. Meanwhile, advances in instrumentation and data have uncovered indications of inaccuracies: spectroscopic temperatures are roughly 10% higher and spectroscopic masses are roughly 0.1 M ⊙ higher than their photometric counterparts. The evidence suggests that VCS-based treatments of line profiles may be at least partly responsible. Gomez et al. developed a simulation-based line-profile code Xenomorph using an improved theoretical treatment that can be used to inform questions around the discrepancy. However, the code required revisions to sufficiently decrease noise for use in model spectra and to make it computationally tractable and physically realistic. In particular, we investigate three additional physical effects that are not captured in the VCS calculations: ion dynamics, higher-order multipole expansion, and an expanded basis set. We also implement a simulation-based approach to occupation probability. The present study limits the scope to the first three hydrogen Balmer transitions (H α , H β , and H γ ). We find that screening effects and occupation probability have the largest effects on the line shapes and will likely have important consequences in stellar synthetic spectra.

79 ASTRONOMY AND ASTROPHYSICS↗