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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 523 records · Page 29
All sourcesNASA NTRSDOE OSTI
DOE OSTI2023

Climate science to inform adaptation policy: Heat waves over India in the 1.5°C and 2°C warmer worlds

Developing a better scientific understanding of anthropogenic climate change and climate variability, especially the prediction/projection of climate futures with useful temporal and geographical resolution and quantified uncertainties, and using that knowledge to inform adaptation planning and action will become crucially important in the coming years. Generating such policy-relevant knowledge may be particularly important for developing countries such as India. It is with this backdrop that, in this paper, we analyze future heat waves in India by using observations and a large number of model simulations of historical, + 1.5 °C, and + 2.0 °C warmer worlds. In both the future scenarios, there is an increased probability of heat waves during June and July when the Indian monsoon is in full swing and humidity is high, which makes the heat events even more of a health risk. While the highest temperatures in heat waves may not increase much in future climates, the duration and areal extent of the heat waves will most likely increase, leading to the emergence of new heat wave-prone zones in India. The results indicate that the joint frequencies of the longest duration and large area events could be nearly threefold greater in the + 1.5 °C and fivefold greater in the + 2.0 °C future scenarios compared to historical simulations. Thus, overall, the study indicates a substantial increase in the risk of heat events that typically elicit warnings from forecasters. The likely widespread and persistent nature of heat wave events in the future, as revealed by this study, will require planning and adaptation measures beyond the short-term disaster planning frameworks currently in place. Exploring what these measures might look like is beyond the scope of this study, but it underlines the importance of developing climate knowledge with high temporal and geographical resolution capable of informing adaptation policy and planning.

+1.5 °C and +2.0 °C↗
DOE OSTI2016

A mild, rapid synthesis of freebase [ 11 C]nicotine from [ 11 C]methyl triflate

Here a rapid, mild radiosynthesis of freebase [ 11 C]nicotine was developed by the methylation of freebase nornicotine with [ 11 C]methyl triflate in acetone (5 min, 45 ºC). A basic (pH 10.5-11.0) HPLC system reproducibly yielded freebase [ 11 C]nicotine as a well-defined single peak. The freebase [ 11 C]nicotine was concentrated by solid phase extraction and formulated in 50 μL ethanol (370 MBq/50 μL) without evaporative loss suitable for a cigarette spiking study. A radiochemical yield of 60.4 ± 4.7 % (n = 3), radiochemical purity ≥ 99.9 % and specific activity of 648 GBq/μmol at EOB for 5 min beams were achieved.

59 BASIC BIOLOGICAL SCIENCES↗
DOE OSTI2016

Cr/B{sub 4}C multilayer mirrors: Study of interfaces and X-ray reflectance

We present an experimental study of the effect of layer interfaces on the x-ray reflectance in Cr/B{sub 4}C multilayer interference coatings with layer thicknesses ranging from 0.7 nm to 5.4 nm. The multilayers were deposited by magnetron sputtering and by ion beam sputtering. Grazing incidence x-ray reflectometry, soft x-ray reflectometry, and transmission electron microscopy reveal asymmetric multilayer structures with a larger B{sub 4}C-on-Cr interface, which we modeled with a 1–1.5 nm thick interfacial layer. Reflectance measurements in the vicinity of the Cr L{sub 2,3} absorption edge demonstrate fine structure that is not predicted by simulations using the currently tabulated refractive index (optical constants) values for Cr.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2016

Dramatic enhancement of near-infrared intersubband absorption in c-plane AlInN/GaN superlattices

We report substantial improvement of near-infrared (2–2.6 μm) intersubband absorption in c-plane AlInN/GaN superlattices grown by molecular beam epitaxy. Progress was obtained through optimization of AlInN growth conditions using an AlInN growth rate of 0.9-nm/min at substrate temperature of 550 °C, as well as by judiciously placing the charge into two delta-doping sheets. Structural characterization suggests that AlInN crystal quality is enhanced and interface roughness is reduced. Importantly, near-infrared absorption data indicate that the optical quality of the AlInN/GaN superlattices is now comparable with that of AlN/GaN superlattices designed to exploit near-infrared intersubband transitions.

Shirazi-HD, M.↗
DOE OSTI2020

A requirement for an active proton delivery network supports a compound I-mediated C–C bond cleavage in CYP51 catalysis

CYP51 enzymes (sterol 14α-demethylases) are cytochromes P450 that catalyze multistep reactions. The CYP51 reaction occurs in all biological kingdoms and is essential in sterol biosynthesis. It removes the 14α-methyl group from cyclized sterol precursors by first forming an alcohol, then an aldehyde, and finally eliminating formic acid with the introduction of a Δ14–15 double bond in the sterol core. The first two steps are typical hydroxylations, mediated by an electrophilic compound I mechanism. The third step, C–C bond cleavage, has been proposed to involve either compound I (i.e. FeO 3+ ) or, alternatively, a proton transfer-independent nucleophilic ferric peroxo anion (compound 0, i.e. Fe 3+ O 2 – ). In this work, using comparative crystallographic and biochemical analyses of WT human CYP51 (CYP51A1) and its D231A/H314A mutant, whose proton delivery network is destroyed (as evidenced in a 1.98-Å X-ray structure in complex with lanosterol), we demonstrate that deformylation of the 14α-carboxaldehyde intermediate requires an active proton relay network to drive the catalysis. These results indicate a unified, compound I-based mechanism for all three steps of the CYP51 reaction, as previously established for CYP11A1 and CYP19A1. We anticipate that our approach can be applied to mechanistic studies of other P450s that catalyze multistep reactions, such as C–C bond cleavage.

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

Measurement of D 0 - D ¯ 0 mixing and search for indirect C P violation using D 0 → K S 0 π + π - decays

Here, we report a measurement of D 0 - D ¯ 0 mixing parameters and a search for indirect C P violation through a time-dependent amplitude analysis of D 0 → K S 0 π + π - decays. The results are based on 921 fb - 1 of data accumulated with the Belle detector at the KEKB asymmetric-energy e + e - collider. Assuming C P conservation, we measure the mixing parameters x = ( 0.56 ± 0.19 - 0.09 - 0.09 + 0.03 + 0.06 ) % and y = ( 0.30 ± 0.15 - 0.05 - 0.06 + 0.04 + 0.03 ) % , where the errors are statistical, experimental systematic, and systematic due to the amplitude model, respectively. Lastly, with C P violation allowed, the parameters | q / p | = 0.90 - 0.15 - 0.04 - 0.05 + 0.16 + 0.05 + 0.06 and arg ( q / p ) = ( - 6 ± 11 ± 3 - 4 + 3 ) ° are found to be consistent with conservation of C P symmetry in mixing and in the interference between mixing and decay, respectively.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2016

Electromagnetic response of C 12 : A first-principles calculation

Here, the longitudinal and transverse electromagnetic response functions of $^{12}$C are computed in a ``first-principles'' Green's function Monte Carlo calculation, based on realistic two- and three-nucleon interactions and associated one- and two-body currents. We find excellent agreement between theory and experiment and, in particular, no evidence for the quenching of measured versus calculated longitudinal response. This is further corroborated by a re-analysis of the Coulomb sum rule, in which the contributions from the low-lying $J^\pi\,$=$\, 2^+$, $0^+$ (Hoyle), and $4^+$ states in $^{12}$C are accounted for explicitly in evaluating the total inelastic strength.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2014

( μ 2 -2-Methoxyethanol-κ 3 O1:O1,O3)(2-methoxyethanol-κO 1 )tris(μ 2 -3,4,5,6-tetrafluoro-o-phenylene-κ 2 C 1 :C 2 )trimercury(II)

In the title compound, [Hg 3 (C 6 F 4 ) 3 (C 3 H 8 O 2 ) 2 ], two O atoms from one 2-methoxyethanol ligand and one O atom from the second 2-methoxyethanol ligand coordinate three Hg II atoms [Hg—O = 2.765 (7)–2.890 (8) A° ] in the trimeric organomercurial Lewis acid (o-C 6 F 4 Hg) 3 . The hydroxy groups are involved in formation of intra- and intermolecular O— HO hydrogen bonds; the latter link two molecules into centrosymmetric dimers. An extensive net of weak intermolecular C—HF interactions further consolidates the crystal packing

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
NASA NTRSDate not supplied

The NEXT-C Power Processing Unit: Lessons Learned from the Design, Build, and Test of the NEXT-C PPU for APL's DART Mission

NASA’s Double Asteroid Redirection Test (DART) will be the first-ever planetary defense mission to demonstrate asteroid deflection using kinetic impactor technology. The DART spacecraft will utilize the NASA Evolutionary Xenon Thruster (NEXT), which is a successor to the NSTAR ion propulsion system that successfully propelled NASA’s Deep Space 1 and Dawn spacecraft. In 2015, NASA partnered with Aerojet Rocketdyne and ZIN Technologies on the NEXT-Commercial (NEXT-C) effort to manufacture a Flight-Qualified (TRL 8) power processing unit (PPU). The NEXT-C PPU was based on the heritage gridded ion thruster PPU from NSTAR and NEXT, but with significant improvements in performance and manufacturability. The design goals of the NEXT-C PPU were to achieve the technical performance goals of the PPU in size, mass, and efficiency over a wide range of input voltage and output power. This paper discusses the lessons learned from the design, build, and test of the NEXT-C PPU, and how challenges were overcome to deliver a Flight PPU.

NEXT-C↗
DOE OSTI2018

Measurement of the Ratio of Branching Fractions B ( B c + → J / ψ τ + ν τ ) / B ( B c + → J / ψ μ + ν μ )

A measurement is reported of the ratio of branching fractions R( J /ψ) = B( B + c → J /ψτ + ν τ )/B( B + c → J /ψμ + ν μ ), where the τ + lepton is identified in the decay mode τ + → μ + ν μ ¯ν τ . This analysis uses a sample of proton-proton collision data corresponding to 3.0 fb –1 of integrated luminosity recorded with the LHCb experiment at center-of-mass energies of 7 and 8 TeV. A signal is found for the decay B + c → J /ψτ + ν τ at a significance of 3 standard deviations corrected for systematic uncertainty, and the ratio of the branching fractions is measured to be R( J /ψ) = 0.71 ± 0.17 (stat) ± 0.18 (syst). This result lies within 2 standard deviations above the range of central values currently predicted by the standard model.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2017

Measurement of forward t t - , W + b b ¯ and W + c c ¯ production in pp collisions at s = 8 TeV

The production of $t\bar{t}$, W + $b\bar{b}$ and W + $c\bar{c}$ is studied in the forward region of proton–proton collisions collected at a centre-of-mass energy of 8 TeV by the LHCb experiment, corresponding to an integrated luminosity of 1.98±0.02 fb -1 . The W bosons are reconstructed in the decays W→ℓν, where ℓ denotes muon or electron, while the b and c quarks are reconstructed as jets. All measured cross-sections are in agreement with next-to-leading-order Standard Model predictions.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2017

Highly Efficient Carbon Monoxide Capture by Carbanion-Functionalized Ionic Liquids through C-Site Interactions

A novel method for the highly efficient and reversible capture of CO in carbanion-functionalized ionic liquids (ILs) by a C-site interaction is reported. Because of its supernucleophilicity, the carbanion in ILs could absorb CO efficiently. As a result, a relatively high absorption capacity for CO (up to 0.046 mol mol -1 ) was achieved under ambient conditions, compared with CO solubility in a commonly used IL [Bmim][Tf 2 N] (2×10 -3 mol mol -1 ). The results of quantum mechanical calculations and spectroscopic investigation confirmed that the chemical interaction between the C-site in the carbanion and CO resulted in the superior CO absorption capacities. In addition, the subsequent conversion of captured CO into valuable chemicals with good reactivity was also realized through the alkoxycarbonylation reaction under mild conditions. Highly efficient CO absorption by carbanion-functionalized ILs provides a new way of separating and converting CO.

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

Raman study of amorphization in nanocrystalline 3C-SiC irradiated with C+ and He+ ions

This study examines C+ and He+ ion irradiation induced amorphization processes in 3C-SiC nanograins embedded in an amorphous SiC matrix. Raman spectroscopy and Rutherford backscattering spectrometry are used for damage characterization. SiC grains with an average size of either ~6 or ~20 nm were observed to be fully amorphized to a lower dose at room temperature compared to their monocrystalline counterpart under the identical irradiation condition. In addition to damage accumulation induced amorphization in the grains, preferential amorphization at the crystalline/amorphous interfaces could play a significant role. This interface-driven amorphization proceeds at comparable rates for C+ and He+ ion irradiations. The results may have an important implication for nanocrystalline SiC to be applied in advanced nuclear reactors.

Amorphization, Ion irradiation, Silicon carbide, N↗
DOE OSTI2019

Mechanism and Kinetics of Stibnite Chloridizing with Calcium Chloride-Oxygen at 500 °C to 650 °C

Copper concentrates with high levels of toxic impurity elements such as As, Sb Bi, must be pretreated before processing in the current smelting/converting refineries. The classical method for the pretreatment of dirty copper concentrates is partial oxidizing roasting, where the impurities are eliminated through the gas phase. However, volatilization of antimony and bismuth in conventional roasting processes using air or oxygen-deficient air is hardly achieved since antimony and bismuth remain in the calcine as non-volatile oxides. The chloridizing of stibnite with calcium chloride was studied as an alternative to volatilize antimony from impure copper concentrates because the vapor pressure of antimony chloride is higher than the vapor pressures of antimony oxide or sulfide at low temperatures. Thus, in the present work, the kinetic study of chloridizing of antimony from stibnite using calcium chloride as the chloridizing agent was studied at roasting temperatures 500 °C to 650 °C. The salient aspects determined in this study are that the chloridizing of stibnite starts with the formation of Sb{sub 2}O{sub 3} followed by the chloridizing of this oxide by chlorine gas. The formation of antimony oxide Sb{sub 6}O{sub 13} deters the complete elimination of antimony from stibnite. By using the unreacted shrinking core model 1 − (1 − α){sup 1/3} = k{sub r}t, the chloridizing rate of stibnite with CaCl{sub 2} and oxygen was found to be of 0.6 order with respect to the oxygen partial pressure, and the calculated energy of activation is 62 kJ mol{sup −1} in the range from 500 °C to 650 °C.

36 MATERIALS SCIENCE↗
DOE OSTI2025

Stable isotope equilibria in the dihydrogen-water-methane-ethane-propane system. Part 2: Experimental determination of hydrogen isotopic equilibrium for ethane-H2 from 30 to 200 °C and propane-H2 from 75 to 200 °C

The stable isotopic compositions of light n-alkanes, including methane, ethane, and propane, are often used to identify the sources and thermal maturity of natural gas samples. Though stable isotopic compositions of these molecules are commonly assumed to be controlled by kinetic isotope effects, recent studies have proposed both carbon and hydrogen isotopic equilibrium may also occur in some samples. Assessing whether samples are in isotopic equilibrium requires knowledge of light alkane equilibrium fractionation factors over geologically relevant temperatures for formation and storage (up to ∼300 °C). In this study, we report experimental results of hydrogen isotopic equilibrium between ethane and H2 from 30 to 200 °C and propane and H2 from 75 to 200 °C. We compare these results with high-level theoretical calculations and provide a preferred polynomial fit to describe equilibrium fractionation factors. Comparison of these fractionation factors with a compilation of ∼500 compiled environmental gas samples supports the proposal that many (∼50%) of these natural gas samples exhibit hydrogen isotopic compositions consistent with having formed in or attained methane-ethane-propane hydrogen isotopic equilibrium over geologically relevant temperatures for formation and storage (50–300 °C).

Turner, Andrew C↗
DOE OSTI2025

Discovery of an Interlocked and Interwoven Molecular Topology in Nanocarbons via Dynamic C–C Bond Formation

Topologically complex carbon nanostructures are an exciting but largely unexplored class of materials due to their challenging synthesis. Previous methods are low yielding because they rely on irreversible C sp 2 −C sp 2 bond formation, which necessitates complex templating strategies to enforce entanglement. Here, reversible zirconocene coupling of alkynes is developed as a new method to access complex molecular topologies, where dynamic C−C bond formation facilitates entanglement under thermodynamic control, allowing the use of simple precursors without the need for preassembly. This strategy enables the scalable, high-yield synthesis of three topologically distinct nanocarbons, including the serendipitous discovery of a structure containing a new topological motif that was not previously identified or realized synthetically. This motif, consisting of an unusual combination of interlocking and interweaving, was recognized to be generalizable to a new topological class of molecules, introduced here as perplexanes.

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

Stable single-site organonickel catalyst preferentially hydrogenolyses branched polyolefin C–C bonds

Current methods of processing accumulated polyolefin waste typically require harsh conditions, precious metals or high metal loadings to achieve appreciable activities. Here, in this work, we examined supported, single-site organonickel catalysts for polyolefin upcycling. Chemisorption of Ni(COD) 2 (COD, 1,5-cyclooctadiene) onto Brønsted acidic sulfated alumina (AlS) yields a highly electrophilic Ni(I) precatalyst, AlS/Ni(COD) 2 , which is converted under H 2 to the active AlS/Ni II H catalyst. This single-site system exhibits unique hydrogenolysis selectivity that favours cleaving branched polyolefin C–C linkages, enabling the hydrogenolytic separation of polyethylene and isotactic polypropylene (iPP) mixtures. Moreover, AlS/Ni II H remains highly selective and active for hydrogenolysis of iPP admixed with polyvinyl chloride, and the spent catalyst can be repeatedly regenerated by AlEt3 treatment. Experimental mechanistic analysis and density functional theory modelling reveal a turnover-limiting C–C scission pathway featuring β-alkyl transfer and strong olefin binding. These results highlight the potential of nickel-based systems for the selective upcycling of complex plastic waste streams.

green chemistry↗