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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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All sourcesNASA NTRSDOE OSTI
DOE OSTI2022

Improving Peptide-Level Mass Spectrometry Analysis via Double Competition

A critical statistical task in the analysis of shotgun proteomics data involves controlling the false discovery rate (FDR) among the reported set of discoveries. This task is most commonly solved at the peptide-spectrum match (PSM) level by using target-decoy competition (TDC), in which a set of observed spectra are searched against a database containing a mixture of real (target) and decoy peptides. The PSM-level procedure can be adapted to the peptide level by selecting the top-scoring PSM per peptide prior to FDR estimation. Here, we investigate both PSM-level and peptide-level FDR control methods and come to two conclusions. First, although the TDC procedure is provably correct under certain assumptions, we observe that one of these assumptions - that incorrect PSMs are independent of one another - is frequently violated. Hence, we empirically demonstrate that TDC-based PSM-level FDR estimates can be liberally biased. Further, we propose that researchers avoid PSM-level results and instead focus on peptide-level analysis. Second, we investigate three ways to carry out peptide level TDC and show that the most common method ("PSM-only") offers the lowest statistical power in practice. The most powerful method, peptide-level FDR with PSM competition ("PSM-and-peptide"), carries out competition first at the PSM level and then again at the peptide level. In our experiments, this approach yields an average increase of 17% more discovered peptides at a1% FDR threshold relative to the PSM-only method.

59 BASIC BIOLOGICAL SCIENCES↗
DOE OSTI2014

Cosmological signatures of tilted isocurvature perturbations: reionization and 21cm fluctuations

We investigate cosmological signatures of uncorrelated isocurvature perturbations whose power spectrum is blue-tilted with spectral index 2∼<p∼<4. Such an isocurvature power spectrum can promote early formation of small-scale structure, notably dark matter halos and galaxies, and may thereby resolve the shortage of ionizing photons suggested by observations of galaxies at high redshifts (z ≅ 7−8) but that are required to reionize the universe at z ∼ 10. We mainly focus on how the formation of dark matter halos can be modified. Based on the Δχ{sup 2} analysis with other cosmological parameters being fixed, we explore the connection between the spectral shape of CMB anisotropies and the reionization optical depth as a powerful probe of a highly blue-tilted isocurvature primordial power spectrum. We also study the consequences for 21cm line fluctuations due to neutral hydrogens in minihalos. Combination of measurements of the reionization optical depth and 21cm line fluctuations will provide complementary probes of a highly blue-tilted isocurvature power spectrum.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2022

System and technoeconomic analysis of solar thermochemical hydrogen production

Hydrogen is a promising energy carrier that can be obtained from various feedstocks using renewable energy sources. Direct solar thermochemical hydrogen (STCH) production by water splitting can utilize the full spectrum of solar radiation and has the potential to achieve high solar energy conversion efficiencies. Currently STCH research areas focus on material discovery. This paper evaluates the performance of various STCH materials in the context of a system platform to assess techno-economic benefits and gaps in the path to STCH scale-up. Additionally, to analyze the hydrogen production cost, a concentrating solar thermal (CST) system is introduced as a platform for integrating STCH materials and accommodating generalized thermochemical processes. The thermochemical process is based on a two-step STCH cycle using metal oxide that consists of a high temperature step for metal oxide reduction, followed by an oxidation step for water splitting at a lower temperature. A preferred configuration is to have the high temperature step occurring in a directly irradiated solar receiver reactor. To this end, we conceptualized a receiver design and associated solar field layout and investigated STCH operational boundaries, component costs and sensitivity parameters on the $2/kgH 2 goal of hydrogen production. The study explored system-related variables and factors associated with scaling up. The CST platform allows more comprehensive studies that encompass aspects of STCH materials and systems such as cost, hydrogen productivity and replacement frequency, alongside other system components like heliostat field, tower, and potential receiver costs.

08 HYDROGEN↗
DOE OSTI2021

Spread Spectrum Symbol Detection With Blind Interference Suppression in FBMC-SS

Recent works have demonstrated Filter Bank Multicarrier Spread Spectrum (FBMC-SS) to be a robust communication scheme in the presence of high-power interferers. Existing FBMC-SS symbol detector designs based on analysis filter banks (AFB) suggest using an optimal combining scheme to suppress the interferers, necessitating some noise/interference power estimation method. In this paper, we introduce a symbol detector with blind interference suppression by extending a recently developed packet detection method. We then provide an analysis to show that the existing AFB-based symbol detector and the one proposed in this paper are equivalent in typical usage scenarios. A fully-fledged receiver design is proposed utilizing this symbol detector, with specifics presented for estimation of the channel impulse response and carrier frequency offset (CFO). We also outline a method of iterating upon the channel and CFO estimations to improve the quality of both parameters. Moreover, a modification to allow improved performance of the symbol detector at high SNR is provided. Finally, simulated performance results are presented to corroborate these findings and demonstrate the efficiency of this receiver design.

99 GENERAL AND MISCELLANEOUS↗
DOE OSTI2016

V and V of the HTR Code Package (HCP) as a comprehensive HTR steady state and transient safety analysis framework - 18664

The HTR code package (HCP) allows for the simulation of several safety-related aspects of a High Temperature Reactor core in a highly integrated manner. HCP currently couples the thermo-fluid dynamics and time dependent neutronics code MGT, the spectrum code TRISHA, the burn up code TNT, the fuel management code SHUFLE and the fission product release code STACY. During its development, state-of-the-art programming techniques and standards are applied. The cross sections in HCP are generated by a 0D- or 1D solver featuring an innovative approach to treat the double heterogeneity of pebble fuel. Also major improvements have been made to optimize the nuclear data library based on ENDF/B-VII. Two advanced fuel management models are provided by the code module SHUFLE that go far beyond the capabilities of existing system codes like VSOP. The source term analysis code module STACY is coupled to HCP providing release rate calculations with a high spatial resolution making use of the nuclide densities provided by TNT. An outstanding new feature of HCP is the possibility to simulate long-term operation scenarios based on OTTO or MEDUL fuel shuffling schemes as well as selected transients in one integrated code package. Even alternating steady state/transient/steady state simulations are possible. So with HCP different fuel strategies and their influence on various kinds of accidents can be examined with one consistent reactor model. This paper provides an overview of the development status of the HCP and reports about selected benchmark results. It is demonstrated that the new system code HCP is capable to replace existing stand-alone codes like VSOP, TINTE/MGT, FRESCO or PANAMA while introducing new features, which so far to our knowledge were not available in the field of HTR safety research. (authors)

21 SPECIFIC NUCLEAR REACTORS AND ASSOCIATED PLANTS↗
DOE OSTI2023

X-ray continuum spectroscopy of inertial confinement fusion implosions at the National Ignition Facility

A methodology for measuring x-ray continuum spectra of inertial confinement fusion (ICF) implosions is described. The method relies on the use of ConSpec, a high-throughput spectrometer using a highly annealed pyrolytic graphite crystal , which measures the spectra in the ≃20–30 keV range. Due to its conical shape, the crystal is sagittally focusing a Bragg-reflected x-ray spectrum into a line, which enhances the recorded x-ray emission signal above the high neutron-induced background accompanying ICF implosions at the National Ignition Facility. To improve the overall measurement accuracy, the sensitivity of the spectrometer measured in an off-line x-ray laboratory setting was revised. The error analysis was expanded to include the accuracy of the off-line measurements, the effect of the neutron-induced background, as well as the influence of possible errors in alignment of the instrument to the ICF target. Here we demonstrate how the improved methodology is applied in the analysis of ConSpec data with examples of a relatively low-neutron-yield implosion using a tritium–hydrogen–deuterium mix as a fuel and a high-yield deuterium–tritium (DT) implosion producing high level of the background. In both cases, the shape of the measured spectrum agrees with the exponentially decaying spectral shape of bremsstrahlung emission to within ±10%. In the case of the high-yield DT experiment, non-monotonic deviations slightly exceeding the measurement uncertainties are observed and discussed.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2015

Non-Gaussian structure of B-mode polarization after delensing

The B-mode polarization of the cosmic microwave background on large scales has been considered as a probe of gravitational waves from the cosmic inflation. Ongoing and future experiments will, however, suffer from contamination due to the B-modes of non-primordial origins, one of which is the lensing induced B-mode polarization. Subtraction of the lensing B-modes, usually referred to as delensing, will be required for further improvement of detection sensitivity of the gravitational waves. In such experiments, knowledge of statistical properties of the B-modes after delensing is indispensable to likelihood analysis particularly because the lensing B-modes are known to be non-Gaussian. In this paper, we study non-Gaussian structure of the delensed B-modes on large scales, comparing it with that of the lensing B-modes. In particular, we investigate the power spectrum correlation matrix and the probability distribution function (PDF) of the power spectrum amplitude. Assuming an experiment in which the quadratic delensing is an almost optimal method, we find that delensing reduces correlations of the lensing B-mode power spectra between different multipoles, and that the PDF of the power spectrum amplitude is well described as a normal distribution function with a variance larger than that in the case of a Gaussian field. These features are well captured by an analytic model based on the 4th order Edgeworth expansion. As a consequence of the non-Gaussianity, the constraint on the tensor-to-scalar ratio after delensing is degraded within approximately a few percent, which depends on the multipole range included in the analysis.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2015

An analytical approach for treating background in spectral analysis measurements

In this paper, a method of determining the spectral shape of background radiation present in experimental spectra via a mathematical approach is presented. Elements of interest will be subtracted from an experimental spectrum using the linear correlation coefficient across a characteristic peak to determine their contribution. Once all elements of interest are removed, the remainder of the experimental spectrum should represent an approximation of the background. Finally, this approximation can then be used in conjunction with library least-squares to determine the background and elemental contributions to the unknown spectrum.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗
DOE OSTI2013

The first astrophysical detection, terahertz spectrum, and database for the monodeuterated species of methyl formate HCOOCH{sub 2}D

Based on new measurements carried out in the laboratory from 0.77 to 1.2 THz and on a line-frequency analysis of these new data, along with previously published data, we build a line list for HCOOCH{sub 2}D that leads to its first detection in the Orion KL nebula. The observed lines, both in space and in the laboratory, involve the cis D-in-plane and trans D-out-of-plane conformations of HCOOCH{sub 2}D and the two tunneling states arising from the large-amplitude motion connecting the two trans configurations. The model used in the line position calculation accounts for both cis and trans conformations, as well as the large-amplitude motion.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2017

Modifying the Standard Disk Model for the Ultraviolet Spectral Analysis of Disk-dominated Cataclysmic Variables. I. The Novalikes MV Lyrae, BZ Camelopardalis, and V592 Cassiopeiae

The standard disk is often inadequate to model disk-dominated cataclysmic variables (CVs) and generates a spectrum that is bluer than the observed UV spectra. X-ray observations of these systems reveal an optically thin boundary layer (BL) expected to appear as an inner hole in the disk. Consequently, we truncate the inner disk. However, instead of removing the inner disk, we impose the no-shear boundary condition at the truncation radius, thereby lowering the disk temperature and generating a spectrum that better fits the UV data. With our modified disk, we analyze the archival UV spectra of three novalikes that cannot be fitted with standard disks. For the VY Scl systems MV Lyr and BZ Cam, we fit a hot inflated white dwarf (WD) with a cold modified disk ( M-dot ∼ a few 10{sup −9} M {sub ⊙} yr{sup −1}). For V592 Cas, the slightly modified disk ( M-dot ∼6×10{sup −9} M{sub ⊙} yr{sup −1}) completely dominates the UV. These results are consistent with Swift X-ray observations of these systems, revealing BLs merged with ADAF-like flows and/or hot coronae, where the advection of energy is likely launching an outflow and heating the WD, thereby explaining the high WD temperature in VY Scl systems. This is further supported by the fact that the X-ray hardness ratio increases with the shallowness of the UV slope in a small CV sample we examine. Furthermore, for 105 disk-dominated systems, the International Ultraviolet Explorer spectra UV slope decreases in the same order as the ratio of the X-ray flux to optical/UV flux: from SU UMa’s, to U Gem’s, Z Cam’s, UX UMa’s, and VY Scl’s.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2021

Partial Wave Analysis of Meson Resonances That Decay K*K¯ Using Data from the GlueX Experiment

The GlueX experiment housed in Hall D of the Thomas Jefferson National Laboratory was created to map the light meson spectrum in order to contribute to the Standard Model of particle physics by strengthening our understanding of the strong interaction. GlueX is a medium-energy photoproduction experiment that utilizes a linearly polarized photon beam to create hadronic forms of matter.

Cole, Sebastian↗
DOE OSTI2020

Blazar variability power spectra from radio up to TeV photon energies: Mrk 421 and PKS 2155−304

ABSTRACT We present the results of the power spectral density (PSD) analysis for the blazars Mrk 421 and PKS 2155−304, using good-quality, densely sampled light curves at multiple frequencies, covering 17 decades of the electromagnetic spectrum, and variability time-scales from weeks up to a decade. The data were collected from publicly available archives of observatories at radio from Owens Valley Radio Observatory, optical and infrared (B, V, R, I, J, H, and Kbands), X-rays from the Swift and the Rossi X-ray Timing Explorer, high and very high energy (VHE) γ-rays from the Fermi and Very Energetic Radiation Imaging Telescope Array System as well as the High Energy Stereoscopic System. Our results are: (1) the power-law form of the variability power spectra at radio, infrared, and optical frequencies have slopes ∼1.8, indicative of random-walk-type noise processes; (2) the power-law form of the variability power spectra at higher frequencies, from X-rays to VHE γ-rays, however, have slopes ∼1.2, suggesting a flicker noise-type process; and (3) there is significantly more variability power at X-rays, high and VHE γ-rays on time-scales ≲ 100 d, as compared to lower energies. Our results do not easily fit into a simple model, in which a single compact emission zone is dominating the radiative output of the blazars across all the time-scales probed in our analysis. Instead, we argue that the frequency-dependent shape of the variability power spectra points out a more complex picture, with highly inhomogeneous outflow producing non-thermal emission over an extended, stratified volume.

Goyal, Arti↗
DOE OSTI2016

Synthesis of Monodisperse Palladium Nanoclusters Using Metal–Organic Frameworks as Sacrificial Templates

Abstract An interfacial etching approach was developed for the synthesis of monodisperse and ultrasmall thiolated palladium nanoclusters (Pd NCs) using Zr‐UiO‐66‐NH 2 metal–organic frameworks (MOFs) as sacrificial templates. The Pd NCs were originally synthesized inside the cavities of the MOFs (Pd@UiO‐66‐NH 2 ). The Pd NCs released from the MOFs have a strikingly small size with narrow distribution (1.1±0.1 nm), amounting to a cluster size of ca. 40 Pd atoms. The 1 H NMR spectrum indicates that thiol is the only capping agent for these Pd NCs. We derived the composition of the thiolated Pd NCs using thermogravimetric analysis (TGA) and inductively coupled plasma mass spectrometry (ICP‐MS) analysis. Moreover, the Pd NCs size can be tuned by using MOF templates with different cavity sizes. The thiolated Pd NCs are catalytically active in a model Suzuki–Miyaura coupling reaction.

Li, Xinle↗
DOE OSTI2019

Study on mechanically alloyed tin telluride screen-printed films for optoelectronic device applications

Narrow band gap semiconductor tin telluride (SnTe) was synthesized by mechanical alloying and its film was deposited on glass substrates by the economically and commercially feasible screen-printing technique. Deposition of the film was followed by sintering. Different analytical techniques were utilized to study the structure, surface morphology, elemental, optical and electrical characteristics of the film. X-ray diffraction analysis confirms that the film is polycrystalline in nature and exhibits rock salt type structure with preferred orientation of grains along (200) direction. EDAX spectrum confirms the presence of Sn and Te elements in the film. SEM image shows that the film exhibits uniform surface. The energy band gap of the film was determined by reflection spectra. The film is found to have a direct band gap of 0.37 eV. The dark electrical conductivity and activation energy of the film were measured in temperature range 300–380 K. Hall Effect measurement indicates that the film has p-type electrical conductivity.

77 NANOSCIENCE AND NANOTECHNOLOGY↗
DOE OSTI2022

Machine Learning Models for Binary Molecular Classification using VUV Absorption Spectra

Machine learning methods were combined with differential absorption spectroscopy measurements in the vacuum-ultraviolet region (5.167 – 9.920 eV) in order to develop predictive capabilities for inferring molecular structure from the spectra. Several types of species were analyzed and, for modeling purposes, were defined using a single classification: (1) alkane, (2) conjugation with oxygen (e.g. diacetyl, ethyl vinyl ether), (3) non-conjugated alkene (e.g. 1-butene, 1,4-cyclohexadiene), (4) oxygen-containing (e.g. 1-butanol, tetrahydrofuran), or (5) cyclic (e.g. cyclopentane, cyclohexanone). The latter molecular classification excluded cyclic ethers. Several modeling methods were employed in the analysis of 102 absorption spectra, 24 of which were measured for the first time. The primary objective was to identify suitable methods that enable accurate predictions of molecular structure classifications with minimized statistical uncertainties. Rather than identifying a single, unifying method to reliably predict molecular structure contributions to VUV absorption spectra, coordination is required among a particular method, the type of molecular structure detail (e.g. conjugation), and absorption region of interest. The latter is accomplished using a binning approach, wherein absorption regions of ~0.5 eV were utilized rather than the entire ~4.8 eV range. Photon energy binning enabled analysis of region-specific predictions of accuracy, precision, and recall. The outcome from the binning approach is that, rather than utilizing the entire spectrum, optimal determination of molecular structure using machine learning methods depends on the absorption region. Furthermore, the present work provides separate machine learning models for each molecular classification, which enables the identification of multi-functional species relevant to atmospheric chemistry and combustion chemistry, where isomer-resolved speciation is critical to understanding complex reaction networks.

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

Broadband 2D IR spectroscopy reveals dominant asymmetric H 5 O 2 + proton hydration structures in acid solutions

Given its critical role in redox chemistry, determining the structure of the aqueous excess proton and the mechanism of proton transport in water remains an intense area of experimental and theoretical research. The ultrafast dynamics of the proton’s hydration structure has made experimental study extremely challenging. Using ultrafast broadband two-dimensional infrared spectroscopy, we show that the vibrational spectrum of the aqueous proton is fully consistent with a protonated water complex broadly defined as a Zundel like H 5 O 2 + motif. Analysis of the inhomogeneously broadened proton stretch two-dimensional lineshape indicates an intrinsically asymmetric, low barrier O-H + -O potential that exhibits surprisingly persistent distributions in both its asymmetry and O-O distance. Finally, this structural characterization has direct implications for the extent of delocalization of the proton’s excess charge and possible mechanisms for proton transport in water.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗