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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 37 records · Page 2
All sourcesNASA NTRSDOE OSTI
DOE OSTI2022

Concurrent Precipitation of Nb(C,N) and Metastable M 23 C 6 in Alloy 347H at 700°C and 750°C: Computer Simulations and Comparison to Experiment

Here, we present our results for the concurrent precipitation of metastable M 23 C 6 , Nb(C,N) secondary precipitates, and the Nb(C,N) primary crystals in 347H austenitic stainless steel. For precipitation modeling, we have accounted for the elastic contribution to interfacial energy, and for the Fe-spin-polarization for NbC/Fe and M 23 C 6 /Fe interfacial energy values: for NbC/Fe ~ 0.63 J/m 2 . For M 23 C 6 precipitates, an error function was used to describe the interfacial energy growth with particle size. In precipitation simulations, the average size of the primary Nb(C,N) particles remained ~ 1 μm at 700°C and ~ 0.3 μm at 750°C. The M 23 C 6 precipitates at 750°C dissolved after 120 h (our simulations) compared to 300 h (experiments). The Nb(C,N)/Fe interfacial energy was not affected by the nitrogen additions. With these modifications, reasonable agreement with the available experimental data was obtained, which allows using them in the development of the 2nd-phase particle-informed creep theory.

36 MATERIALS SCIENCE↗
DOE OSTI2022

Modification of conventional peak shapes to accurately represent spectral asymmetry: High-Resolution X-ray photoelectron spectra of [C 4 C 1 Pyrr][NTf 2 ] and [C 8 C 1 Im][NTf 2 ] ionic liquids

X-ray photoelectron spectroscopy (XPS) is one of the most widely used techniques for surface characterization. Analysis of XPS data is challenging and requires the analyst to fit the data with synthetic line shapes to reach physically meaningful interpretations. Experimental spectral envelopes, however, are complex and display asymmetric features that are often ignored or attributed to additional chemical components. The high-resolution XPS spectra of [C 4 C 1 Pyrr][NTf 2 ] and [C 8 C 1 Im][NTf 2 ] all exhibit a degree of asymmetry which is systematically observed at the higher binding energy side of photoemission envelopes. Here, we present the development of a refined fitting procedure for XPS spectra of these ionic liquid-based systems which include (a) Shirley background offset necessary to account for the insulator-like region and (b) spectral asymmetry in C 1s and N 1s regions. Further, Shirley and trapezoid components are applied to compensate for inelastic scattering taking place during electron transitions as high as 7.8 eV above the start of the fitting region in C 1s high-resolution spectrum. To demonstrate the fitness of this model, we present an analysis of a 2:1 mixture of [C 4 C 1 Pyrr][NTf 2 ]: [C 8 C 1 Im][NTf 2 ].

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2023

Is the polarization of the C$=$C bond imperative for bifunctional outer-sphere C$=$C hydrogenation?

Understanding controlling factors is important for the development of bifunctional outer-sphere C$=$C hydrogenations. In this study, a dominant view is that the polarization of C$=$C bonds is imperative for these reactions. However, the present comparative DFT study suggests that the polarization of C$=$C bonds is not the controlling factor. Instead, the “push–pull” type π-conjugative effect can decrease activation barriers and contribute to outer-sphere bifunctional C$=$C bond hydrogenations. What is more, this study shows the feasibility of the asymmetric bifunctional outer-sphere C$=$C hydrogenation.

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

Reversible Sigma C-C Bond Formation Between Phenanthroline Ligands Activated by (C5Me5)2Yb

The electronic structure and associated magnetic properties of the 1,10-phenanthroline adducts of Cp*2Yb are dramatically different from those of the 2,2?-bipyridine adducts. The monomeric phenanthroline adducts are ground state triplets that are based upon trivalent Yb(III), f13, and (phen ) that are only weakly exchange coupled, which is in contrast to the bipyridine adducts whose ground states are multiconfigurational, open-shell singlets in which ytterbium is intermediate valent ( J. Am. Chem. Soc 2009, 131, 6480; J. Am. Chem. Soc 2010, 132, 17537). The origin of these different physical properties is traced to the number and symmetry of the LUMO and LUMO+1 of the heterocyclic diimine ligands. The bipy has only one 1 orbital of b1 symmetry of accessible energy, but phen has two orbitals of b1 and a2 symmetry that are energetically accessible. The carbon p-orbitals have different nodal properties and coefficients and their energies, and therefore their populations change depending on the position and number of methyl substitutions on the ring. A chemical ramification of the change in electronic structure is that Cp 2Yb(phen) is a dimer when crystallized from toluene solution, but a monomer when sublimed at 180190 C. When 3,8-Me2phenanthroline is used, the adduct Cp*2Yb(3,8-Me2phen) exists in the solution in a dimer monomer equilibrium in which G is near zero. The adducts with 3-Me, 4-Me, 5-Me, 3,8-Me2, and 5,6-Me2-phenanthroline are isolated and characterized by solid state X-ray crystallography, magnetic susceptibility and LIII-edge XANES spectroscopy as a function of temperature and variable-temperature 1H NMR spectroscopy.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2022

Low temperature catalytic conversion of CH 4 , CO 2 , and C 2 H 4 to value-added C 3 oxygenates and olefins via C 1 -C 2 coupling on Pd-Au/CeO 2

The catalytic conversion of CH 4 and CO 2 in the presence of more reactive co-reactants C 2 H 4 and O 2 on Pd-Au/CeO 2 is achieved at 200 °C and elevated pressures. Propene and acetone were produced from the catalyzed reaction of CH 4 +C 2 H 4 +O 2 ; addition of CO 2 to the reactant stream produced methyl acetate (MAc) but it significantly reduced the C-selectivities of propene and acetone. DRIFTS experiments confirmed the formation of methoxy species from CH 4 +CO 2 at 200 °C, which is an intermediate in the formation of MAc. Here, control experiments with blanks, and with CeO 2 did not show any propene, acetone, or MAc products. The complete oxidation of C 2 H 4 was avoided; the catalyst is stable, and reactant conversions and product yields were sustained for the observed 1200 min time-on-stream, indicating that there is little or no carbon deposition and sintering. This direct coupling of CH 4 and C 2 H 4 intermediates to higher carbon-number products at 200 °C is significant.

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

Re‐establishing the paradigm for evaluating halide salt compatibility to study commercial chloride salts at 600°C–800°C

Abstract Chloride salts are one candidate for a >700°C concentrating solar power (CSP) cycle, however, many reports from the literature suggest very high reaction rates between chloride salts and structural alloys. Historically, a specific methodology was established for evaluating halide salt compatibility based on solution kinetics. This study returned to that paradigm where the salts are purified and evaluated in sealed capsules before moving to a flowing experiment to determine a true corrosion rate in a temperature gradient for a commercial K–Mg–Na chloride salt. Isothermal testing focused on Ni‐based alloys 230 and 600 at 600°C–800°C. The results indicated there were promising combinations of salt chemistry, temperature, and alloy composition that reduce the extent of reaction. The results of the first monometallic thermal convection loop of alloy 600 run for 1,000 hr with a peak temperature of 700°C showed low attack with rates ≤9 µm/yr.

Pint, Bruce A.↗
DOE OSTI2024

First measurements of the absolute branching fraction of Λ c ( 2625 ) + → Λ c + π + π − and upper limit on Λ c ( 2595 ) + → Λ c + π + π −

The absolute branching fraction of the decay Λ c ( 2625 ) + → Λ c + π + π − is measured for the first time to be ( 50.2 ± 5.7 stat ± 3.5 syst ) % with 368.48 pb − 1 of e + e − collision data collected by the BESIII detector at the center-of-mass energies of s = 4.918 and 4.950 GeV. Although the central value of the result is lower than the theoretical prediction of 67%, obtained from isospin symmetry, they are consistent taking the uncertainties into account. This is the first absolute branching fraction measurement for Λ c ( 2625 ) + since it was found. This measurement is necessary to obtain the coupling constants for the transitions between s -wave and p -wave charmed baryons in heavy hadron chiral perturbation theory. In addition, we search for the decay Λ c ( 2595 ) + → Λ c + π + π − . No significant signal is observed, and the upper limit on its branching fraction is determined to be 85.0% at the 90% confidence level. Published by the American Physical Society 2024

Astronomy & Astrophysics↗
DOE OSTI2021

Changes in fire weather climatology under 1.5 °C and 2.0 °C warming

Abstract The 2015 Paris Agreement led to a number of studies that assessed the impact of the 1.5 °C and 2.0 °C increases in global temperature over preindustrial levels. However, those assessments have not actively investigated the impact of these levels of warming on fire weather. In view of a recent series of high-profile wildfire events worldwide, we access fire weather sensitivity based on a set of multi-model large ensemble climate simulations for these low-emission scenarios. The results indicate that the half degree difference between these two thresholds may lead to a significantly increased hazard of wildfire in certain parts of the world, particularly the Amazon, African savanna and Mediterranean. Although further experiments focused on human land use are needed to depict future fire activity, considering that rising temperatures are the most influential factor in augmenting the danger of fire weather, limiting global warming to 1.5 °C would alleviate some risk in these parts of the world.

Son, Rackhun (ORCID:000000023366495X)↗
DOE OSTI2018

Combined Experimental and Computational Investigation of the Elementary Reaction of Ground State Atomic Carbon (C; 3 P j ) with Pyridine (C 5 H 5 N; X 1 A 1 ) via Ring Expansion and Ring Degradation Pathways

In t his work, we explored the elementary reaction of atomic carbon (C; 3 P j ) with pyridine (C 5 H 5 N; X 1 A 1 ) at a collision energy of 34 ± 4 kJ mol-1 utilizing the crossed molecular beams technique. Forwardconvolution fitting of the data was combined with high-level electronic structure calculations and statistical (RRKM) calculations on the triplet C 6 H 5 N potential energy surface (PES). These investigations reveal that the reaction dynamics are indirect and dominated by large range reactive impact parameters leading via barrier-less addition to the nitrogen atom and to two chemically non-equivalent ‘aromatic’ carbon-carbon bonds forming three distinct collision complexes. At least two reaction pathways through atomic hydrogen loss were identified on the triplet surface. These channels involve multiple isomerization steps of the initial collision complexes via ring-opening and ring expansion forming an acyclic 1-ethynyl-3-isocyanoallyl radical (P1; 2 A”) and a hitherto unreported seven-membered 1-aza-2-dehydrocyclohepta-2,4,6-trien-4-yl radical isomer (P3; 2 A), respectively. For RRKM calculations at zero collision energy, representing conditions in cold molecular clouds, the ring expansion product P3 is formed nearly exclusively for the atomic hydrogen loss channel. Based on the computations, the molecular fragmentation channel eliminating acetylene (C 2 H 2 ) plus 3-cyano-2-propen-1-ylidene (P6; 3 A”) plays also an important role the reaction of atomic carbon with pyridine proposing a probable destruction pathway of interstellar pyridine. Lastly, these results are also discussed in light of the isoelectronic carbon – benzene (C 6 H 6 ; X 1 A 1 ) system with important implications to the rapid degradation of nitrogen-bearing polycyclic aromatic hydrocarbons (NPAHs) in the interstellar medium compared to mass growth processes of PAH counterparts through ring expansion.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2017

X-ray diffraction analysis of 4- and 4′-substituted C{sub n}H{sub 2n+1}O–C{sub 6}H{sub 3}(OH)–CH=N–C{sub 6}H{sub 4}–C{sub m}H{sub 2m+1} (n/m = 2/1 and 3/4) salicylideneanilines

X-ray diffraction study of two crystalline modifications of С{sub 2}Н{sub 5}O–C{sub 6}H{sub 3}(OН)–СН=N–C{sub 6}H{sub 4}–CH{sub 3} (1a, sp. gr. Р2{sub 1}/n, and 1b, sp. gr. С2/c) and С{sub 3}H{sub 7}O–C{sub 6}H{sub 3}(OН)–СН=N–C{sub 6}H{sub 4}–C{sub 4}H{sub 9} (2, sp. gr. Р2{sub 1}2{sub 1}2{sub 1}) has been performed. The 1a crystal structure contains two independent molecules. The molecules are conformationally nonrigid with respect to the mutual rotation of benzene rings; the dihedral angles between their planes are 29.19° and 26.00° in the independent molecules of 1a, 18.72° in the molecule of 1b, and 50.35° in the molecule of 2. The crystal packing of the compounds is discussed.

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

Abundance anomaly of the {sup 13}C isotopic species of c-C{sub 3}H{sub 2} in the low-mass star formation region L1527

The rotational spectral lines of c-C{sub 3}H{sub 2} and two kinds of the {sup 13}C isotopic species, c-{sup 13}CCCH{sub 2} (C{sub 2v} symmetry) and c-CC{sup 13}CH{sub 2} (C{sub s} symmetry), have been observed in the 1–3 mm band toward the low-mass star-forming region L1527. We have detected 7, 3, and 6 lines of c-C{sub 3}H{sub 2}, c-{sup 13}CCCH{sub 2}, and c-CC{sup 13}CH{sub 2}, respectively, with the Nobeyama 45 m telescope and 34, 6, and 13 lines, respectively, with the IRAM 30 m telescope, where seven, two, and two transitions, respectively, are observed with both telescopes. With these data, we have evaluated the column densities of the normal and {sup 13}C isotopic species. The [c-C{sub 3}H{sub 2}]/[c-{sup 13}CCCH{sub 2}] ratio is determined to be 310 ± 80, while the [c-C{sub 3}H{sub 2}]/[c-CC{sup 13}CH{sub 2}] ratio is determined to be 61 ± 11. The [c-C{sub 3}H{sub 2}]/[c-{sup 13}CCCH{sub 2}] and [c-C{sub 3}H{sub 2}]/[c-CC{sup 13}CH{sub 2}] ratios expected from the elemental {sup 12}C/{sup 13}C ratio are 60–70 and 30–35, respectively, where the latter takes into account the statistical factor of 2 for the two equivalent carbon atoms in c-C{sub 3}H{sub 2}. Hence, this observation further confirms the dilution of the {sup 13}C species in carbon-chain molecules and their related molecules, which are thought to originate from the dilution of {sup 13}C{sup +} in the gas-phase C{sup +} due to the isotope exchange reaction: {sup 13}C{sup +}+CO→{sup 13}CO+C{sup +}. Moreover, the abundances of the two {sup 13}C isotopic species are different from each other. The ratio of c-{sup 13}CCCH{sub 2} species relative to c-CC{sup 13}CH{sub 2} is determined to be 0.20 ± 0.05. If {sup 13}C were randomly substituted for the three carbon atoms, the [c-{sup 13}CCCH{sub 2}]/[c-CC{sup 13}CH{sub 2}] ratio would be 0.5. Hence, the observed ratio indicates that c-CC{sup 13}CH{sub 2} exists more favorably. Possible origins of the different abundances are discussed.

79 ASTRONOMY AND ASTROPHYSICS↗