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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 775 records · Page 43
All sourcesNASA NTRSDOE OSTI
DOE OSTI2016

Isotope ratio characteristics and sensitivity for uranium determinations using a liquid sampling-atmospheric pressure glow discharge ion source coupled to an Orbitrap mass analyzer

Abstract The continued development of the liquid sampling-atmospheric pressure glow discharge (LS-APGD) microplasma as an ion source for diverse, elemental/isotopic analysis applications continues. To this end, characterization of the capabilities in performing precise and accurate isotope ratio (IR) determinations is essential. Based on past experience with the Thermo Exactive Orbitrap mass analyzer, the LS-APGD was interfaced with this instrument for these tests. While the Orbitrap platform has demonstrated excellent mass resolution and accuracy in “organic” mass spectrometry (MS) applications, work using an Orbitrap for IR analysis is very sparse. These efforts build off previous work in this coupling, where the importance of a few of the LS-APGD discharge parameters and Orbitrap data acquisition methods on IR precision and accuracy were probed. Presented here are the results of a study that evaluated the analytical precision for natural uranium sample (assumed 235U/238U = 0.0072) determinations. The instrumental parameters evaluated include the number of microscans and scans making up a data acquisition set, uranium concentration/signal level, sample make-up, and Fourier transform digitization window. Ultimately, a precision of 0.41% relative standard deviation (RSD) can be achieved for a single determination, with a reproducibility of 1.63 %RSD over 10 separate analytical measurements. A preliminary study of matrix effects on IR measurements of U is presented, highlighting the importance of pre-mass selection before injection into the Orbitrap. The analytical system sensitivity is suggested with the ability to produce a calibration function having an R2 value of >0.99 over a range of 4 orders of magnitude of concentration (~1 – 1000 ng mL-1). These efforts demonstrate the very promising pairing of the LS-APGD ionization source and the Orbitrap, pointing as well to definitive paths forward to better utilize both components in high quality isotope ratio mass spectrometry (IRMS).

Environmental Molecular Sciences Laboratory↗
DOE OSTI2017

Rapid and precise determination of zero-field splittings by terahertz time-domain electron paramagnetic resonance spectroscopy

Zero-field splitting (ZFS) parameters are fundamentally tied to the geometries of metal ion complexes. Despite their critical importance for understanding the magnetism and spectroscopy of metal complexes, they are not routinely available through general laboratory-based techniques, and are often inferred from magnetism data. Here we demonstrate a simple tabletop experimental approach that enables direct and reliable determination of ZFS parameters in the terahertz (THz) regime. We report time-domain measurements of electron paramagnetic resonance (EPR) signals associated with THz-frequency ZFSs in molecular complexes containing high-spin transition-metal ions. We measure the temporal profiles of the free-induction decays of spin resonances in the complexes at zero and nonzero external magnetic fields, and we derive the EPR spectra via numerical Fourier transformation of the time-domain signals. In most cases, absolute values of the ZFS parameters are extracted from the measured zero-field EPR frequencies, and the signs can be determined by zero-field measurements at two different temperatures. Field-dependent EPR measurements further allow refined determination of the ZFS parameters and access to the g -factor. The results show good agreement with those obtained by other methods. The simplicity of the method portends wide applicability in chemistry, biology and material science.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2020

Determination of excited state molecular structures from time-resolved gas-phase X-ray scattering

We present a comprehensive investigation of a recently introduced method to determine transient structures of molecules in excited electronic states with sub-ångstrom resolution from time-resolved gas-phase scattering signals. The method, which is examined using time-resolved X-ray scattering data measured on the molecule N-methylmorpholine (NMM) at the Linac Coherent Light Source (LCLS), compares the experimentally measured scattering patterns against the simulated patterns corresponding to a large pool of molecular structures to determine the full set of structural parameters. In addition, we examine the influence of vibrational state distributions and find the effect negligible within the current experimental detection limits, despite that the molecules have a comparatively high internal vibrational energy. Here, the excited state structures determined using three structure pools generated using three different computational methods are in good agreement, demonstrating that the procedure is largely independent of the computational chemistry method employed as long as the pool is sufficiently expansive in the vicinity of the sought structure and dense enough to yield good matches to the experimental patterns.

74 ATOMIC AND MOLECULAR PHYSICS↗
DOE OSTI2021

Application of saturation absorption spectroscopy to study the hyperfine structure of 235U and accurate 235U/238U isotope ratio determinations at 861.031 nm

The uranium transition 5f 3 6d7s 2 ( 5 L 6 ) → 5f 3 7s 2 7p ( 5 K 5 ) at 861.031 nm was studied using saturation absorption spectroscopy. The hyperfine structure of the 235 U isotope was determined by measuring the Doppler-suppressed absorption spectrum, and the hyperfine structure constants were obtained by employing transition-specific line strength theory and spectral fitting. The magnetic-dipole and electric-quadrupole constants were determined to be A = -3.2887 ± 0.1957 mK and B = 31.8712 ± 8.0789 mK for the upper state 5f 3 7s 2 7p ( 5 K 5 ). A theoretical calculation for the hyperfine structure constants of the 235 U isotope was also carried out by the relativistic configuration-interaction (RCI) method, and the obtained values were found to be in agreement with the measured values. In addition, the line profile of 238 U was experimentally investigated for different excitation intensities and modeled using the RCI method for estimating the transition probability and oscillator strength, with various residual broadening mechanisms considered beyond the radiative decay. Finally, we show that these results allow us to make improvements on the precision of spectral measurements using our previously developed technique for isotope ratio determinations in atomic beams.

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

Decoding substrate specificity determining factors in glycosyltransferase-B enzymes – insights from machine learning models

Substrate specificity is an essential characteristic of any enzyme's function and an understanding of the factors that determine this specificity is crucial for enzyme engineering. Unlike the structure of an enzyme which is directly impacted by its sequence, substrate specificity as an enzyme attribute involves a rather indirect relationship with sequence as it also depends on structural aspects that dictate substrate accessibility and active site dynamics. In this study, we explore the performance of classifier-based machine learning models trained on curated sequence and structural data for a class of glycosyltransferases (GTs), namely GT-Bs, to understand their substrate specificity determining factors. GTs enable the transfer of sugar moieties to other biomolecules such as oligosaccharides or proteins and are found in all kingdoms of life. In plants, GTs participate in the biosynthesis of plant cell wall biopolymers (e.g.: hemicelluloses and pectins) and are an integral part of the enzymatic machinery that enables the storage of carbon and energy as plant biomass. To elucidate the substrate specificity of uncharacterized GT-Bs, we constructed multi-label machine learning models (Support Vector Classifier, K-Nearest Neighbors, Gaussian Naïve-Bayes, Random Forest) that incorporate both sequence and structural features. These models achieve good predictive accuracies on test datasets. However, despite our use of structural information, we highlight that there is further scope for improvement in training these models to draw interpretable relationships between sequence, structure and substrate specificity determining motifs in GT-Bs.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2014

First broadband characterization and redshift determination of the VHE blazar MAGIC J2001+439

We aim to characterize the broadband emission from 2FGL J2001.1+4352, which has been associated with the unknown-redshift blazar MG4 J200112+4352. Based on its gamma-ray spectral properties, it was identified as a potential very high energy (VHE; E> 100 GeV) gamma-ray emitter. We investigate whether this object is aVHE emitter, characterize its gamma-ray spectrum, and study the broadband emission within the one-zone synchrotron self-Compton (SSC) scenario, which is commonly used to describe the emission in blazars. Moreover, we also intend to determine the redshift of this object, which is a crucial parameter for its scientific interpretation. Here, the source was observed with MAGIC first in 2009 and later in 2010 within a multi-instrument observation campaign. The MAGIC observations yielded 14.8 h of good quality stereoscopic data. Besides MAGIC, the campaign involved, observations with Fermi -LAT, Swift -XRT/UVOT, the optical telescopes KVA, Goddard Robotic Telescope, Galaxy View observatory, Crimean Astrophysical observatory, St. Petersburg observatory, and the Owens Valley Radio Observatory. The object was monitored at radio, optical and gamma-ray energies during the years 2010 and 2011. We characterize the radio to VHE spectral energy distribution and quantify the multiband variability and correlations over short (few days) and long (many months) timescales. We also organized deep imaging optical observations with the Nordic Optical Telescope in 2013 to determine the source redshift. As a result, the source, named MAGIC J2001+439, is detected for the first time at VHE with MAGIC at a statistical significance of 6.3σ (E > 70 GeV) during a 1.3 h long observation on 2010 July 16. The multi-instrument observations show variability in all energy bands with the highest amplitude of variability in the X-ray and VHE bands. Besides the variability on few-day timescales, the long-term monitoring of MAGIC J2001+439 shows that, the gamma-ray, optical, and radio emissions gradually decreased on few-month timescales from 2010 through 2011, indicating that at least some of the radio, optical and gamma-ray emission is produced in a single region by the same population of particles. We also determine for the first time the redshift of this BL Lac object through the measurement of its host galaxy during low blazar activity. Using the observational evidence that the luminosities of BL Lac host galaxies are confined to a relatively narrow range, we obtain z = 0.18 ± 0.04. In addition, we use the Fermi -LAT and MAGIC gamma-ray spectra to provide an independent redshift estimation, z = 0.17 ± 0.10. Finally, using the former (more accurate) redshift value, we adequately describe the broadband emission with a one-zone SSC model for different activity states and interpret the few-day timescale variability as produced by changes in the high-energy component of the electron energy distribution.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2013

Determination and correction of distortions and systematic errors in low-energy electron diffraction

We developed and implemented an algorithm to determine and correct systematic distortions in low-energy electron diffraction (LEED) images. The procedure is in principle independent of the design of the apparatus (spherical or planar phosphorescent screen vs. channeltron detector) and is therefore applicable to all device variants, known as conventional LEED, micro-channel plate LEED, and spot profile analysis LEED. The essential prerequisite is a calibration image of a sample with a well-known structure and a suitably high number of diffraction spots, e.g., a Si(111)-7×7 reconstructed surface. The algorithm provides a formalism which can be used to rectify all further measurements generated with the same device. In detail, one needs to distinguish between radial and asymmetric distortion. Additionally, it is necessary to know the primary energy of the electrons precisely to derive accurate lattice constants. Often, there will be a deviation between the true kinetic energy and the value set in the LEED control. Here, we introduce a method to determine this energy error more accurately than in previous studies. Following the correction of the systematic errors, a relative accuracy of better than 1% can be achieved for the determination of the lattice parameters of unknown samples.

46 INSTRUMENTATION RELATED TO NUCLEAR SCIENCE AND ↗
DOE OSTI2013

Experimental determination of electron-hole pair creation energy in 4H-SiC epitaxial layer: An absolute calibration approach

Electron-hole pair creation energy ({epsilon}) has been determined from alpha spectroscopy using 4H-SiC epitaxial layer Schottky detectors and a pulser calibration technique. We report an experimentally obtained {epsilon} value of 7.28 eV in 4H-SiC. The obtained {epsilon} value and theoretical models were used to calculate a Fano factor of 0.128 for 5.48 MeV alpha particles. The contributions of different factors to the ultimate alpha peak broadening in pulse-height spectra were determined using the calculated {epsilon} value and Monte-Carlo simulations. The determined {epsilon} value was verified using a drift-diffusion model of variation of charge collection efficiency with applied bias.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2013

Conduction band offset at GeO{sub 2}/Ge interface determined by internal photoemission and charge-corrected x-ray photoelectron spectroscopies

We report a consistent conduction band offset (CBO) at a GeO{sub 2}/Ge interface determined by internal photoemission spectroscopy (IPE) and charge-corrected X-ray photoelectron spectroscopy (XPS). IPE results showed that the CBO value was larger than 1.5 eV irrespective of metal electrode and substrate type variance, while an accurate determination of valence band offset (VBO) by XPS requires a careful correction of differential charging phenomena. The VBO value was determined to be 3.60 {+-} 0.2 eV by XPS after charge correction, thus yielding a CBO (1.60 {+-} 0.2 eV) in excellent agreement with the IPE results. Such a large CBO (>1.5 eV) confirmed here is promising in terms of using GeO{sub 2} as a potential passivation layer for future Ge-based scaled CMOS devices.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2013

Use of daily detector verification data for isotopical half-life determination

In this work, the possibility of using data fromthe daily detector verification routines performed at the Neutron Activation Laboratory of IPEN to determine precise values for the half-lives of {sup 57}Co and {sup 60}Co was evaluated. For this purpose data from 4 of the laboratory's detectors, some spanning for more than 9 years, were inspected, separated in consistent groups, and then analyzed using a robust least-squares fit procedure in order to determine the half-lives. The results allowed for a discussion on the possibilities and limitations of the use of these data for the determination of half-lives.

46 INSTRUMENTATION RELATED TO NUCLEAR SCIENCE AND ↗
DOE OSTI2013

Determination of lattice parameters, strain state and composition in semipolar III-nitrides using high resolution X-ray diffraction

In group-III-nitride heterostructures with semipolar or nonpolar crystal orientation, anisotropic lattice and thermal mismatch with the buffer or substrate lead to a complex distortion of the unit cells, e.g., by shearing of the lattice. This makes an accurate determination of lattice parameters, composition, and strain state under assumption of the hexagonal symmetry impossible. In this work, we present a procedure to accurately determine the lattice constants, strain state, and composition of semipolar heterostructures using high resolution X-ray diffraction. An analysis of the unit cell distortion shows that four independent lattice parameters are sufficient to describe this distortion. Assuming only small deviations from an ideal hexagonal structure, a linear expression for the interplanar distances d{sub hkl} is derived. It is used to determine the lattice parameters from high resolution X-ray diffraction 2ϑ-ω-scans of multiple on- and off-axis reflections via a weighted least-square fit. The strain and composition of ternary alloys are then evaluated by transforming the elastic parameters (using Hooke's law) from the natural crystal-fixed coordinate system to a layer-based system, given by the in-plane directions and the growth direction. We illustrate our procedure taking an example of (112{sup ¯}2) Al{sub κ}Ga{sub 1−κ}N epilayers with Al-contents over the entire composition range. We separately identify the in-plane and out-of-plane strains and discuss origins for the observed anisotropy.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2013

Determination of hydrogen cluster velocities and comparison with numerical calculations

The use of powerful hydrogen cluster jet targets in storage ring experiments led to the need of precise data on the mean cluster velocity as function of the stagnation temperature and pressure for the determination of the volume density of the target beams. For this purpose a large data set of hydrogen cluster velocity distributions and mean velocities was measured at a high density hydrogen cluster jet target using a trumpet shaped nozzle. The measurements have been performed at pressures above and below the critical pressure and for a broad range of temperatures relevant for target operation, e.g., at storage ring experiments. The used experimental method is described which allows for the velocity measurement of single clusters using a time-of-flight technique. Since this method is rather time-consuming and these measurements are typically interfering negatively with storage ring experiments, a method for a precise calculation of these mean velocities was needed. For this, the determined mean cluster velocities are compared with model calculations based on an isentropic one-dimensional van der Waals gas. Based on the obtained data and the presented numerical calculations, a new method has been developed which allows to predict the mean cluster velocities with an accuracy of about 5%. For this two cut-off parameters defining positions inside the nozzle are introduced, which can be determined for a given nozzle by only two velocity measurements.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2014

Determination of carrier lifetime and mobility in colloidal quantum dot films via impedance spectroscopy

Impedance Spectroscopy (IS) proves to be a powerful tool for the determination of carrier lifetime and majority carrier mobility in colloidal quantum dot films. We employ IS to determine the carrier lifetime in PbS quantum dot Schottky solar cells with Al and we verify the validity of the technique via transient photovoltage. We also present a simple approach based on an RC model that allows the determination of carrier mobility in PbS quantum dot films and we corroborate the results via comparison with space charge limited measurements. In summary, we demonstrate the potential of IS to characterize key-to-photovoltaics optoelectronic properties, carrier lifetime, and mobility, in a facile way.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2014

Communication: Determining the structure of the N{sub 2}Ar van der Waals complex with laser-based channel-selected Coulomb explosion

We experimentally reconstructed the structure of the N{sub 2}Ar van der Waals complex with the technique of laser-based channel-selected Coulomb explosion imaging. The internuclear distance between the N{sub 2} center of mass and the Ar atom, i.e., the length of the van der Waals bond, was determined to be 3.88 Å from the two-body explosion channels. The angle between the van der Waals bond and the N{sub 2} principal axis was determined to be 90° from the three-body explosion channels. The reconstructed structure was contrasted with our high level ab initio calculations. The agreement demonstrated the potential application of laser-based Coulomb explosion in imaging transient molecular structure, particularly for floppy van der Waals complexes, whose structures remain difficult to be determined by conventional spectroscopic methods.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2014

Determining diffusion coefficients of ionic liquids by means of field cycling nuclear magnetic resonance relaxometry

Field Cycling Nuclear Magnetic Resonance (FC NMR) relaxation studies are reported for three ionic liquids: 1-ethyl-3- methylimidazolium thiocyanate (EMIM-SCN, 220–258 K), 1-butyl-3-methylimidazolium tetrafluoroborate (BMIM-BF{sub 4}, 243–318 K), and 1-butyl-3-methylimidazolium hexafluorophosphate (BMIM-PF{sub 6}, 258–323 K). The dispersion of {sup 1}H spin-lattice relaxation rate R{sub 1}(ω) is measured in the frequency range of 10 kHz–20 MHz, and the studies are complemented by {sup 19}F spin-lattice relaxation measurements on BMIM-PF{sub 6} in the corresponding frequency range. From the {sup 1}H relaxation results self-diffusion coefficients for the cation in EMIM-SCN, BMIM-BF{sub 4}, and BMIM-PF{sub 6} are determined. This is done by performing an analysis considering all relevant intra- and intermolecular relaxation contributions to the {sup 1}H spin-lattice relaxation as well as by benefiting from the universal low-frequency dispersion law characteristic of Fickian diffusion which yields, at low frequencies, a linear dependence of R{sub 1} on square root of frequency. From the {sup 19}F relaxation both anion and cation diffusion coefficients are determined for BMIM-PF{sub 6}. The diffusion coefficients obtained from FC NMR relaxometry are in good agreement with results reported from pulsed- field-gradient NMR. This shows that NMR relaxometry can be considered as an alternative route of determining diffusion coefficients of both cations and anions in ionic liquids.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2014

Determination of photocarrier density under continuous photoirradiation using spectroscopic techniques as applied to polymer: Fullerene blend films

We propose a method to determine the density of photocarrier under continuous photoirradiation in conjugated polymers using spectroscopic signals obtained by photoinduced absorption (PIA) measurements. The bleaching signals in the PIA measurements of polymer films and the steady-state absorption signals of oxidized polymer solution are employed to determine the photocarrier density. The method is applied to photocarriers of poly (3-hexylthiophene) (P3HT) in a blended film consisting of P3HT and [6,6]-phenyl C61 butyric acid methyl ester (PCBM). The photocarrier density under continuous photoirradiation of 580 mW/cm{sup 2} is determined to be 3.5 × 10{sup 16 }cm{sup −3}. Using a trend of the carrier density increasing in proportion to the square root of photo-excitation intensity, we provide a general formula to estimate the photocarrier density under simulated 1 sun solar irradiation for the P3HT: PCBM film of an arbitrary thickness. We emphasize that the method proposed in this study enables an estimate of carrier density without measuring a current and can be applied to films with no electrodes as well as to devices.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2014

Thermal stability of photovoltaic a-Si:H determined by neutron reflectometry

Neutron and X-ray reflectometry were used to determine the layer structure and hydrogen content of thin films of amorphous silicon (a-Si:H) deposited onto crystalline silicon (Si) wafers for surface passivation in solar cells. The combination of these two reflectometry techniques is well suited for non-destructive probing of the structure of a-Si:H due to being able to probe buried interfaces and having sub-nanometer resolution. Neutron reflectometry is also unique in its ability to allow determination of density gradients of light elements such as hydrogen (H). The neutron scattering contrast between Si and H is strong, making it possible to determine the H concentration in the deposited a-Si:H. In order to correlate the surface passivation properties supplied by the a-Si:H thin films, as quantified by obtainable effective minority carrier lifetime, photoconductance measurements were also performed. It is shown that the minority carrier lifetime falls sharply when H has been desorbed from a-Si:H by annealing.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2015

Determining the exact number of dye molecules attached to colloidal CdSe/ZnS quantum dots in Förster resonant energy transfer assemblies

Semiconductor quantum dots functionalized with organic dye molecules are important tools for biological sensor applications. Energy transfer between the quantum dot and the attached dyes can be utilized for sensing. Though important, the determination of the real number of dye molecules attached per quantum dot is rather difficult. In this work, a method will be presented to determine the number of ATTO-590 dye molecules attached to CdSe/ZnS quantum dots based on time resolved spectral analysis. The energy transfer from the excited quantum dot to the attached ATTO-590 dye leads to a reduced lifetime of the quantum dot's excitons. The higher the concentration of dye molecules, the shorter the excitonic lifetime becomes. However, the number of dye molecules attached per quantum dot will vary. Therefore, for correctly explaining the decay of the luminescence upon photoexcitation of the quantum dot, it is necessary to take into account the distribution of the number of dyes attached per quantum dot. A Poisson distribution of the ATTO-590 dye molecules not only leads to excellent agreement between experimental and theoretical decay curves but also additionally yields the average number of dye molecules attached per quantum dot. In this way, the number of dyes per quantum dot can be conveniently determined.

77 NANOSCIENCE AND NANOTECHNOLOGY↗