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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 397 records · Page 22
All sourcesNASA NTRSDOE OSTI
DOE OSTI2018

Electrophilic Impact of High-Oxidation State Main-Group Metal and Ligands on Alkane C–H Activation and Functionalization Reactions

High-oxidation state main-group metal complexes are potential alternatives to transition metals for electrophilic alkane C–H functionalization reactions. Yet, there is little known about how selection of the p-block, main-group metal and ligand impact alkane C–H activation and functionalization thermodynamics and reactivity. This work reports density functional theory calculations used to determine qualitative and quantitative features of C–H activation and metal-methyl functionalization energy landscapes for reaction between high-oxidation state d 10 s 0 In III , Tl III , Sn IV , and Pb IV carboxylate complexes with methane. While the main-group metal influences the C–H activation barrier height in a periodic manner, the carboxylate ligand has a much larger quantitative impact on C–H activation with stabilized carboxylate anions inducing the lowest barriers. For metal-methyl reductive functionalization reactions, the main-group metal dramatically influences the barrier heights, which are correlated to reaction thermodynamics and bond heterolysis energies as a model for two-electron reduction energies. Generally, this work begins to outline which main-group metals and carboxylate ligands could be useful for alkane functionalization systems that utilize electrophilic C–H activation and metal-alkyl functionalization reactions.

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

Ultrafast Reaction Mechanisms in Perovskite Based Photocatalytic C–C Coupling

Solar driven carbon-carbon (C-C) bond formation is a new direction in solar energy utilization. Earth abundant nanocrystal based photocatalysts are highly sought after as they can potentially eliminate expensive noble metal catalysts. A detailed understanding of the underlying reaction mechanisms could provide guidance in designing new systems that can activate a larger class of small molecules. Here, we employ transient absorption spectroscopy to study a model C-C bond formation reaction, i.e., a-alkylation of aldehydes catalyzed by colloidal CsPbBr3 nanocrystals (NCs). We find that both electrons and holes undergo ultrafast charge transfer (~50 ps) from photoexcited perovskite NCs to reactant molecules. A charge separated state lives for more than 0.8 µs, enabling a radical mechanism to form the C-C bonds. We discuss the differences between the NCs photoredox catalysts and the molecular catalyst.

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

Reaction of the C{sub 3}(X{sup 1}Σ{sub g}{sup +}) carbon cluster with H{sub 2}S(X{sup 1}A{sub 1}), hydrogen sulfide: Photon-induced formation of C{sub 3}S, tricarbon sulfur

In this paper we report on the neutral-neutral reaction of the C{sub 3} carbon cluster with H{sub 2}S in solid inert argon at 12 K, conditions that mimic, in part, the surfaces of interstellar grains. In the first step of the reaction, a C{sub 3}•H{sub 2}S complex is formed via an almost barrierless entrance addition mechanism. This complex, stabilized by an estimated 7.45 kJ/mol (CCSD(T)/aug-cc-pVTZ//B3LYP/6-311++G(d,p) level), is formed by the interaction of a terminal carbon of C{sub 3} with a hydrogen in H{sub 2}S. This con-covalent complex displays a band at 2044.1 cm{sup −1} observed via Fourier transform infrared absorption spectroscopy. With the help of the MP2/aug-ccpVDZ level method, this band is assigned to the CC asymmetric vibration mode. When the complex is exposed to UV-visible photons (hν < 5.5 eV) the tricarbon sulfur C{sub 3}S molecule is identified, based on the appearance of a characteristic CC stretching band at 2047.5 cm{sup −1}. Calculated ground-state potential energy surfaces also confirm the concomitant formation of molecular H{sub 2}. This facile reaction pathway involves an attainable transition state of 174.4 kJ/mol. Conversely, competing lower-energy reaction pathways that would lead to the generation of H{sub 2}C{sub 3}S (propadienethione), or C{sub 2}H{sub 2} (acetylene) and CS, involve much more complex, multi-stage pathways, and are not observed experimentally.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2015

Evidence of incomplete annealing at 800 °C and the effects of 120 °C baking on the crystal orientation and the surface superconducting properties of cold-worked and chemically polished Nb

High-purity niobium rods were cold-worked by wire-drawing, followed by various combinations of chemical polishing and high-vacuum baking at 120 °C or annealing at 800 °C in order to better understand changes to the surface superconducting properties resulting from typical superconducting radio-frequency cavity processing. AC susceptibility measurements revealed an enhanced upper transition T c at ~ 9.3–9.4 K in all samples that was stable through all annealing steps, a value significantly above the accepted T c of 9.23 K for pure annealed niobium. Corresponding elevations were seen in the critical fields, the ratio of the surface critical field H c3 to the bulk upper critical field H c2 rising to 2.3, well above the Ginzburg–Landau value of 1.695. Orientation imaging revealed an extensive dislocation rich sub-grain structure in the as-drawn rods, a small reduction of the surface strain after baking at 120 °C, and a substantial but incomplete recrystallization near the surface after annealing at 800 °C. We interpret these changes in surface superconducting and structural properties to extensive changes in the near-surface interstitial contamination produced by baking and annealing and to synergistic interactions between H and surface O introduced during electropolishing and buffered chemical polishing.

36 MATERIALS SCIENCE↗
DOE OSTI2015

First Direct Measurement of C 12 ( C 12 , n ) Mg 23 at Stellar Energies

Neutrons produced by the carbon fusion reaction 12 C( 12 C,n) 23 Mg play an important role in stellar nucleosynthesis. However, past studies have shown large discrepancies between experimental data and theory, leading to an uncertain cross section extrapolation at astrophysical energies. Here in this paper, we present the first direct measurement that extends deep into the astrophysical energy range along with a new and improved extrapolation technique based on experimental data from the mirror reaction 12 C( 12 C,p) 23 Na . The new reaction rate has been determined with a well-defined uncertainty that exceeds the precision required by astrophysics models. Using our constrained rate, we find that 12 C ( 12 C,n) 23 Mg is crucial to the production of Na and Al in pop-III pair instability supernovae. It also plays a nonnegligible role in the production of weak s -process elements, as well as in the production of the important galactic γ-ray emitter 60 Fe.

22 GENERAL STUDIES OF NUCLEAR REACTORS↗
DOE OSTI2014

Determination of the k{sub Q{sub c{sub l{sub i{sub n,Q{sub m{sub s{sub r}{sup f{sub c}{sub l}{sub i}{sub n},f{sub m}{sub s}{sub r}}}}}}}}} correction factors for detectors used with an 800 MU/min CyberKnife{sup ®} system equipped with fixed collimators and a study of detector response to small photon beams using a Monte Carlo method

Purpose: In a previous work, output ratio (OR{sub det}) measurements were performed for the 800 MU/min CyberKnife{sup ®} at the Oscar Lambret Center (COL, France) using several commercially available detectors as well as using two passive dosimeters (EBT2 radiochromic film and micro-LiF TLD-700). The primary aim of the present work was to determine by Monte Carlo calculations the output factor in water (OF{sub MC,w}) and the k{sub Q{sub c{sub l{sub i{sub n,Q{sub m{sub s{sub r}{sup f{sub c}{sub l}{sub i}{sub n},f{sub m}{sub s}{sub r}}}}}}}}} correction factors. The secondary aim was to study the detector response in small beams using Monte Carlo simulation. Methods: The LINAC head of the CyberKnife{sup ®} was modeled using the PENELOPE Monte Carlo code system. The primary electron beam was modeled using a monoenergetic source with a radial gaussian distribution. The model was adjusted by comparisons between calculated and measured lateral profiles and tissue-phantom ratios obtained with the largest field. In addition, the PTW 60016 and 60017 diodes, PTW 60003 diamond, and micro-LiF were modeled. Output ratios with modeled detectors (OR{sub MC,det}) and OF{sub MC,w} were calculated and compared to measurements, in order to validate the model for smallest fields and to calculate k{sub Q{sub c{sub l{sub i{sub n,Q{sub m{sub s{sub r}{sup f{sub c}{sub l}{sub i}{sub n},f{sub m}{sub s}{sub r}}}}}}}}} correction factors, respectively. For the study of the influence of detector characteristics on their response in small beams; first, the impact of the atomic composition and the mass density of silicon, LiF, and diamond materials were investigated; second, the material, the volume averaging, and the coating effects of detecting material on the detector responses were estimated. Finally, the influence of the size of silicon chip on diode response was investigated. Results: Looking at measurement ratios (uncorrected output factors) compared to the OF{sub MC,w}, the PTW 60016, 60017 and Sun Nuclear EDGE diodes systematically over-responded (about +6% for the 5 mm field), whereas the PTW 31014 Pinpoint chamber systematically under-responded (about −12% for the 5 mm field). OR{sub det} measured with the SFD diode and PTW 60003 diamond detectors were in good agreement with OF{sub MC,w} except for the 5 mm field size (about −7.5% for the diamond and +3% for the SFD). A good agreement with OF{sub MC,w} was obtained with the EBT2 film and micro-LiF dosimeters (deviation less than 1.4% for all fields investigated). k{sub Q{sub c{sub l{sub i{sub n,Q{sub m{sub s{sub r}{sup f{sub c}{sub l}{sub i}{sub n},f{sub m}{sub s}{sub r}}}}}}}}} correction factors for several detectors used in this work have been calculated. The impact of atomic composition on the dosimetric response of detectors was found to be insignificant, unlike the mass density and size of the detecting material. Conclusions: The results obtained with the passive dosimeters showed that they can be used for small beam OF measurements without correction factors. The study of detector response showed that OR{sub det} is depending on the mass density, the volume averaging, and the coating effects of the detecting material. Each effect was quantified for the PTW 60016 and 60017 diodes, the micro-LiF, and the PTW 60003 diamond detectors. None of the active detectors used in this work can be recommended as a reference for small field dosimetry, but an improved diode detector with a smaller silicon chip coated with tissue-equivalent material is anticipated (by simulation) to be a reliable small field dosimetric detector in a nonequilibrium field.

07 ISOTOPE AND RADIATION SOURCES↗
NASA NTRS1995

Correlations between critical current density, j(sub c), critical temperature, T(sub c),and structural quality of Y1B2Cu3O(7-x) thin superconducting films

Correlations between critical current density (j(sub c)) critical temperature (T(sub c)) and the density of edge dislocations and nonuniform strain have been observed in YBCO thin films deposited by pulsed laser ablation on (001) LaAlO3 single crystals. Distinct maxima in j(sub c) as a function of the linewidths of the (00 l) Bragg reflections and as a function of the mosaic spread have been found in the epitaxial films. These maxima in j(sub c) indicate that the magnetic flux lines, in films of structural quality approachingthat of single crystals, are insufficiently pinned which results in a decreased critical current density. T(sub c) increased monotonically with improving crystalline quality and approached a value characteristic of a pure single crystal. A strong correlation between j(sub c) and the density of edge dislocations ND was found. At the maximum of the critical current density the density of edge dislocations was estimated to be N(sub D) approximately 1-2 x 10(exp 9)/sq cm.

Chrzanowski, J.↗
DOE OSTI2023

Search for the semi-leptonic decays Λ c + → Λ π + π - e + ν e and Λ c + → p K S 0 π - e + ν e

We search for the semi-leptonic decays $Λ^+_c$ → Λπ + π - e + ν e and $Λ^+_c$ → p$K^0_S$π - e + ν e in a sample of 4.5 fb -1 of e + e - annihilation data collected in the center-of-mass energy region between 4.600 GeV and 4.699 GeV by the BESIII detector at the BEPCII. No significant signals are observed, and the upper limits on the decay branching fractions are set to be B($Λ^+_c$ → Λπ + π - e + ν e ) < 3.9 × 10 -4 and B($Λ^+_c$ → p$K^0_S$π - e + ν e ) < 3.3 × 10 -4 at the 90% confidence level, respectively

$Λ^+_c$↗
DOE OSTI2024

Measurement of branching fractions for Λ c + → n K S 0 π + and Λ c + → n K S 0 K +

Based on 4.5 fb − 1 of e + e − collision data accumulated at center-of-mass energies between 4599.53 and 4698.82 MeV with the BESIII detector, we measure the absolute branching fraction of the Cabibbo-favored decay Λ c + → n K S 0 π + with the precision improved by a factor of 2.8 and report the first evidence for the singly-Cabibbo-suppressed decay Λ c + → n K S 0 K + . The branching fractions for Λ c + → n K S 0 π + and Λ c + → n K S 0 K + are determined to be ( 1.86 ± 0.08 ± 0.04 ) × 10 − 2 and ( 3. 9 − 1.4 + 1.7 ± 0.3 ) × 1 0 − 4 , respectively, where the first uncertainties are statistical and the second ones are systematic. Published by the American Physical Society 2024

Astronomy & Astrophysics↗
DOE OSTI2024

Search for C -even states decaying to D s ± D s * ∓ with masses between 4.08 and 4.32 GeV / c 2

Six C -even states, denoted as X , with quantum numbers J P C = 0 − + , 1 ± + , or 2 ± + , are searched for via the e + e − → γ D s ± D s * ∓ process using ( 1667.39 ± 8.84 ) pb − 1 of e + e − collision data collected with the BESIII detector operating at the BEPCII storage ring at center-of-mass energy of s = ( 4681.92 ± 0.30 ) MeV . No statistically significant signal is observed in the mass range from 4.08 GeV / c 2 to 4.32 GeV / c 2 . The upper limits of σ [ e + e − → γ X ] · B [ X → D s ± D s * ∓ ] at a 90% confidence level are determined. Published by the American Physical Society 2024

Astronomy & Astrophysics↗
DOE OSTI2023

Measurement of the ratio of branching fractions $\mathcal{B}\left({B}_c^{+}\to {B}_s^0{\pi}^{+}\right)/\mathcal{B}\left({B}_c^{+}\to J/\psi {\pi}^{+}\right)$

The ratio of branching fractions of ${B}_c^{+}\to {B}_s^0{\pi}^{+}$ and ${B}_c^{+}\to J/\psi {\pi}^{+}$ decays is measured with proton-proton collision data of a centre-of-mass energy of 13 TeV. The data were collected with the LHCb experiment during 2016–2018, corresponding to an integrated luminosity of 5.4 fb –1 . The ${B}_s^0$ mesons are reconstructed via the decays ${B}_s^0\to J/\psi \phi$ and ${B}_s^0\to {D}_s^{-}{\pi}^{+}$. The ratio of branching fractions is measured to be $\mathcal{B}\left({B}_c^{+}\to {B}_s^0{\pi}^{+}\right)/\mathcal{B}\left({B}_c^{+}\to J/\psi {\pi}^{+}\right)=91\pm 10\pm 8\pm 3$ where the first uncertainty is statistical, the second is systematic and the third is due to the knowledge of the branching fractions of the intermediate state decays.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2024

Observation and branching fraction measurement of the decay J / ψ → p ¯ Σ + K S 0 + c . c .

The first observation of the decays J / ψ → p ¯ Σ + K S 0 and J / ψ → p Σ ¯ − K S 0 is reported using ( 10087 ± 44 ) × 10 6 J / ψ events recorded by the BESIII detector at the BEPCII storage ring. The branching fractions of each channel are determined to be B ( J / ψ → p ¯ Σ + K S 0 ) = ( 1.361 ± 0.006 ± 0.025 ) × 10 − 4 , and B ( J / ψ → p Σ ¯ − K S 0 ) = ( 1.352 ± 0.006 ± 0.025 ) × 10 − 4 . The combined result is B ( J / ψ → p ¯ Σ + K S 0 + c . c . ) = ( 2.725 ± 0.009 ± 0.050 ) × 10 − 4 , where the first uncertainty is statistical and the second systematic. The results presented are in good agreement with the branching fractions of the isospin partner decay J / ψ → p K − Σ ¯ 0 + c . c . Published by the American Physical Society 2024

Astronomy & Astrophysics↗
DOE OSTI2014

Measurement of the direct C P -violating parameter A C P in the decay D + → K - π + π +

We measure the direct C P -violating parameter A C P for the decay of the charged charm meson, D + → K - π + π + (and charge conjugate), using the full 10.4 fb - 1 sample of p p ¯ collisions at s = 1.96 TeV collected by the D0 detector at the Fermilab Tevatron collider. We extract the raw reconstructed charge asymmetry by fitting the invariant mass distributions for the sum and difference of charge-specific samples. This quantity is then corrected for detector-related asymmetries using data-driven methods and for possible physics asymmetries (from B → D processes) using input from Monte Carlo simulation. We measure A C P = [ - 0.16 ± 0.15 ( stat ) ± 0.09 ( syst ) ] % , which is consistent with zero, as expected from the standard model prediction of C P conservation, and is the most precise measurement of this quantity to date.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2019

Invasion promotes invasion: Facilitation of C 3 perennial grass dominance in mixed C 3 /C 4 grassland by an invasive C 3 woody sprouter ( Prosopis glandulosa )

1. In the Southern Great Plains (SGP) of the United States, encroachment of the native invasive woody legume, honey mesquite (Prosopis glandulosa Torr.), has caused a decline in C4 mid-grass abundance. Prosopis glandulosa invasion has also facilitated growth of the C3 mid-grass species, Texas wintergrass (Nassella leucotricha [Trin & Rupr.] Pohl) initially beneath its canopy but extending to interspaces between P. glandulosa as stand density increases. Little is known about the stability of the Prosopis/Nassella association or C4 grass recovery following P. glandulosa disturbance. 2. We quantified C3 and C4 grass production in interspaces, and basal cover in interspaces and P. glandulosa subcanopy microsites for 9 years following P. glandulosa suppression (top-kill) and compared this to untreated P. glandulosa woodland (woodland). 3. The Prosopis/Nassella association limited the window of C4 mid-grass recovery to only a few years. Nassella leucotricha dominated grass production during the first 3 years after top-kill. C4 mid-grass recovery began in year 4, but was interrupted by severe drought in years 5 through 7. Recovery resumed in year 8, due to above- average summer rainfall, but P. glandulosa regrowth was large enough by this time to limit C4 mid-grass production to a third of its potential. 4. Nassella leucotricha basal cover remained dominant and stable in woodland sub-canopy microsites, even during drought, and only briefly declined in top-kill subcanopy microsites before returning to pretreatment levels by year 8 as P. glandulosa regrowth increased and provided shade. 5. Synthesis and applications. A single suppression event had little impact on disrupting the Prosopis/Nassella association and allowing C4 mid-grass recovery. The coupling of a deciduous, N-fixing C3 woody species with this C3 perennial grass may be a vegetative “state” that is resistant to multiple woody suppression disturbances and permanently limits the transition back to C4 grassland.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2014

Diffusional Interaction between U-10 wt.% Zr and Fe at 903K, 923K and 953K (630°C, 650°C, and 680°C)

U-Zr metallic fuels cladded in Fe-alloys are being considered for application in an advanced Sodium-Cooled Fast Reactor (SFR) that can recycle the U-Zr fuels and minimize the long-lived actinide waste. To understand the complex fuel-cladding chemical interaction between the U-Zr metallic fuel with Fe-alloys, a systematic multicomponent diffusion study was carried out using solid-to-solid diffusion couples. The U-10 wt.% Zr vs. pure Fe diffusion couples were assembled and annealed at temperatures, 903, 923 and 953K for 96 hours. Development of microstructure, phase constituents, and compositions developed during the thermal anneals were examined by scanning electron microscopy, transmission electron microscopy and X-ray energy dispersive spectroscopy. Complex microstructure consisting of several layers that include phases such as U 6 Fe, UFe 2 , ZrFe 2 , α-U, β-U, Zr-precipitates, Χ, ε and λ were observed. Multi-phase layers were grouped based on phase constituents and microstructure, and the layer thicknesses were measured to calculate the growth constant and activation energy. The local average compositions through the interaction layer were systematically determined, and employed to construct semi-quantitative diffusion paths on isothermal U-Zr-Fe ternary phase diagrams at respective temperatures. The diffusion paths were examined to qualitatively estimate the diffusional behavior of individual components and their interactions. Furthermore, selected area diffraction analyses were carried out to determine, for the first time, the exact crystal structure and composition of Χ, ε and λ-phases. The Χ, ε and λ-phases were identified as Pnma(62) Fe(Zr,U), I4/mcm(140) Fe(Zr,U) 2 , and I4/mcm(140) U 3 (Zr,Fe), respectively.

11 NUCLEAR FUEL CYCLE AND FUEL MATERIALS↗