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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 1,675 records · Page 93
All sourcesNASA NTRSDOE OSTI
DOE OSTI2019

Origin of Broad-Band Emission and Impact of Structural Dimensionality in Tin-Alloyed Ruddlesden–Popper Hybrid Lead Iodide Perovskites

Hybrid organic-inorganic lead halide perovskites have shown promising results as active layers in light-emitting diodes, typically utilizing the near-monochromatic, free exciton emission. Some perovskite compounds, however, show broad-band emission that is more intense than the free exciton counterpart. In this study, we show that the light emission properties of Ruddlesden-Popper hybrid perovskites PEA 2 MA n-1 Pb n I 3n+1 (PEA = phenethylammonium, MA = methylammonium) can be tuned by Sn alloying and are highly sensitive to Sn %. With increasing dimensionality, the broad-band emission quantum yield decreases drastically, from 23% in n = 1 to <1% for the n = 3 compound. Using density functional theory calculations and transient reflectance spectroscopy, the broad emission is identified as originating from self-trapped excitons. A dynamic picture of the formation process is also presented, for which ultrafast (<5 ps) hole-trapping at the Sn site is the first step, followed by electron localization from Coulombic interaction. These findings are particularly valuable for designing perovskite materials with intense room-temperature broad-band emission for solid-state lighting applications.

14 SOLAR ENERGY↗
DOE OSTI2023

Complete integration of carbene-transfer chemistry into biosynthesis

Biosynthesis is an environmentally benign and renewable approach that can be used to produce a broad range of natural and, in some cases, new-to-nature products. However, biology lacks many of the reactions that are available to synthetic chemists, resulting in a narrower scope of accessible products when using biosynthesis rather than synthetic chemistry. A prime example of such chemistry is carbene-transfer reactions. Although it was recently shown that carbene-transfer reactions can be performed in a cell and used for biosynthesis, carbene donors and unnatural cofactors needed to be added exogenously and transported into cells to effect the desired reactions, precluding cost-effective scale-up of the biosynthesis process with these reactions. Here, in this paper, we report the access to a diazo ester carbene precursor by cellular metabolism and a microbial platform for introducing unnatural carbene-transfer reactions into biosynthesis. The α-diazoester azaserine was produced by expressing a biosynthetic gene cluster in Streptomyces albus. The intracellularly produced azaserine was used as a carbene donor to cyclopropanate another intracellularly produced molecule—styrene. The reaction was catalysed by engineered P450 mutants containing a native cofactor with excellent diastereoselectivity and a moderate yield. Our study establishes a scalable, microbial platform for conducting intracellular abiological carbene-transfer reactions to functionalize a range of natural and new-to-nature products and expands the scope of organic products that can be produced by cellular metabolism.

59 BASIC BIOLOGICAL SCIENCES↗
DOE OSTI2022

Highly fluorescent purine-containing conjugated copolymers with tailored optoelectronic properties

Conjugated copolymers containing electron donor and acceptor units in their main chain have emerged as promising materials for organic electronic devices due to their tunable optoelectronic properties. In this work, we describe the use of direct arylation polymerization to create a series of fully π-conjugated copolymers containing the highly tailorable purine scaffold as a key design element. To create efficient coupling sites, dihalopurines are flanked by alkylthiophenes to create a monomer that is readily copolymerized with a variety of conjugated comonomers, ranging from electron-donating 3,4-dihydro-2H-thieno[3,4-b][1,4]dioxepine to electron-accepting 4,7-bis(5-bromo-3-hexylthiophen-2-yl)benzo[c][1,2,5]thiadiazole. The comonomer choice and electronic nature of the purine scaffold allow the photophysical properties of the purine-containing copolymers to be widely varied, with optical bandgaps ranging from 1.96–2.46 eV, and photoluminescent quantum yields as high as Φ = 0.61. Frontier orbital energy levels determined for the various copolymers using density functional theory tight binding calculations track with experimental results, and the geometric structures of the alkylthiophene-flanked purine monomer and its copolymer are found to be nearly planar. The utility of direct arylation polymerization and intrinsic tailorability of the purine scaffold highlight the potential of these fully conjugated polymers to establish structure–property relationships based on connectivity pattern and comonomer type, which may broadly inform efforts to advance purine-containing conjugated copolymers for various applications.

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

Insights from high-fidelity modeling of industrial rotary bell atomization

The global automotive industry sprayed over 2.6 billion liters of paint in 2018, much of which through electrostatic rotary bell atomization, a highly complex process involving the fluid mechanics of rapidly rotating thin films tearing apart into micrometer-thin filaments and droplets. Coating operations account for 65% of the energy usage in a typical automotive assembly plant, representing 10,000s of gigawatt-hours each year in the United States alone. Optimization of these processes would allow for improved robustness, reduced material waste, increased throughput, and significantly reduced energy usage. Here, we introduce a high-fidelity mathematical and algorithmic framework to analyze rotary bell atomization dynamics at industrially relevant conditions. Our approach couples laboratory experiment with the development of robust non-Newtonian fluid models; devises high-order accurate numerical methods to compute the coupled bell, paint, and gas dynamics; and efficiently exploits high-performance supercomputing architectures. These advances have yielded insight into key dynamics, including i) parametric trends in film, sheeting, and filament characteristics as a function of fluid rheology, delivery rates, and bell speed; ii) the impact of nonuniform film thicknesses on atomization performance; and iii) an understanding of spray composition via primary and secondary atomization. These findings result in coating design principles that are poised to improve energy- and cost-efficiency in a wide array of industrial and manufacturing settings.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2026

Achieving uniaxial magnetic anisotropy in Ce2⁢Fe17⁢N3 through Co- and Sm-substitution

Th2⁢Zn17−type structure-based permanent magnets, such as Sm2⁢Fe17⁢N3, offer strong potential as alternatives to neodymium magnets (NdFeB), but their practical use is limited by phase stability and the scarcity of Sm. Ce-based counterparts, particularly Ce2⁢Fe17⁢N3, are attractive low-cost candidates, yet their intrinsic planar magnetic anisotropy restricts permanent-magnet performance. Here, we induce uniaxial magnetic anisotropy in Ce2⁢Fe17⁢N3 through two approaches: (i) Co substitution on the Fe sublattice and (ii) partial substitution of Ce with Sm. Combined density functional theory and experimental results show that both strategies modify the 3⁢𝑑–4⁢𝑓 interactions and band filling, yielding magnetization values up to ∼1.2T and magnetocrystalline anisotropy energies exceeding 1MJ/m3 for Co-alloyed compositions, with significantly larger anisotropy achieved upon Sm substitution. In addition, the Sm-substituted Ce2⁢Fe17⁢N3 samples exhibit enhanced high-temperature stability compared to Sm2⁢Fe17⁢N3. These findings demonstrate that Ce2⁢Fe17⁢N3-based alloys can deliver magnetic performance suitable for permanent-magnet applications while reducing cost and reliance on critical rare-earth elements, and they provide practical design guidelines for rare-earth-lean magnets for energy and industrial applications.

Pokhrel, Nabaraj [ORNL] (ORCID:0000000328283076)↗
DOE OSTI2021

Configuration and performance of the ATLAS b -jet triggers in Run 2

Several improvements to the ATLAS triggers used to identify jets containing b-hadrons (b-jets) were implemented for data-taking during Run 2 of the Large Hadron Collider from 2016 to 2018. These changes include reconfiguring the b-jet trigger software to improve primary-vertex finding and allow more stable running in conditions with high pile-up, and the implementation of the functionality needed to run sophisticated taggers used by the offline reconstruction in an online environment. These improvements yielded an order of magnitude better light-flavour jet rejection for the same b-jet identification efficiency compared to the performance in Run 1 (2011–2012). The efficiency to identify b-jets in the trigger, and the conditional efficiency for b-jets that satisfy offline b-tagging requirements to pass the trigger are also measured. Correction factors are derived to calibrate the b-tagging efficiency in simulation to match that observed in data. The associated systematic uncertainties are substantially smaller than in previous measurements. In addition, b-jet triggers were operated for the first time during heavy-ion data-taking, using dedicated triggers that were developed to identify semileptonic b-hadron decays by selecting events with geometrically overlapping muons and jets.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2017

A stochastic electricity market clearing formulation with consistent pricing properties

We argue that deterministic market clearing formulations introduce arbitrary distortions between day-ahead and expected real-time prices that bias economic incentives. We extend and analyze a previously proposed stochastic clearing formulation in which the social surplus function induces penalties between day-ahead and real-time quantities. We prove that the formulation yields price bounded price distortions, and we show that adding a similar penalty term to transmission flows and phase angles ensures boundedness throughout the network. We prove that when the price distortions are zero, day-ahead quantities equal a quantile of their real-time counterparts. The undesired effects of price distortions suggest that stochastic settings provide significant benefits over deterministic ones that go beyond social surplus improvements. Finally, we propose additional metrics to evaluate these benefits.

29 ENERGY PLANNING, POLICY, AND ECONOMY↗
DOE OSTI2019

Kelvin Probe Force Microscopy for High-Resolution Imaging of Hydrogen in Steel and Aluminum Alloys (Q3 Progress Report)

SRNL is working with Sandia NL, Pacific Northwest NL and Oak Ridge NL in the H-Mat consortium with the objective of developing materials with a higher resistance to hydrogen attack. Understanding the mechanism of hydrogen interactions in metal alloys is continually a topic of interest for applications which involve the long-term storage of hydrogen. Atomic hydrogen segregates to regions of extended defects, such as grain and phase boundaries, and can cause stress and premature cracking through a process known as hydrogen embrittlement. Advanced microstructural imaging techniques, with minimal sample preparation needs, that are capable of resolving hydrogen segregation at the nanometer scale is needed. Current imaging technologies to aid in understanding the effects of hydrogen in metals involve primarily fractography after mechanical testing. Hydrogen segregated at the surface and particularly at surface defect sites changes the local work function of the material. This can be measured by Kelvin Probe Force Microscopy, KPFM, a variant of atomic force microscopy (AFM). KPFM produces surface potential images and is capable of measuring the local change in work function of surfaces with very high spatial resolution. The spatial resolution of KPFM is optimally ~5 nm, yielding very high hydrogen concentration/microstructure coloration capabilities. By locating the presence of hydrogen and its relationship with extended defects, it may be possible to develop microstructures less susceptible to hydrogen embrittlement. The objective of this effort is to assess the utility of KPFM to determine the H 2 concentration profiles surrounding complex microstructural features in high strength steel and aluminum alloys subjected to high pressure hydrogen exposure.

08 HYDROGEN↗
DOE OSTI2019

Kelvin Probe Force Microscopy for High-Resolution Imaging of Hydrogen in Steel and Aluminum Alloys

SRNL is working with Sandia NL, Pacific Northwest NL and Oak Ridge NL in the H-Mat consortium with the objective of developing materials with a higher resistance to hydrogen attack. Understanding the mechanism of hydrogen interactions in metal alloys is continually a topic of interest for applications which involve the long-term storage of hydrogen. Atomic hydrogen segregates to regions of extended defects, such as grain and phase boundaries, and can cause stress and premature cracking through a process known as hydrogen embrittlement. Advanced microstructural imaging techniques, with minimal sample preparation needs, that are capable of resolving hydrogen segregation at the nanometer scale is needed. Current imaging technologies to aid in understanding the effects of hydrogen in metals involve primarily fractography after mechanical testing. Hydrogen segregated at the surface and particularly at surface defect sites changes the local work function of the material. This can be measured by Kelvin Probe Force Microscopy, KPFM, a variant of atomic force microscopy (AFM). KPFM produces surface potential images and is capable of measuring the local change in work function of surfaces with very high spatial resolution. The spatial resolution of KPFM is optimally ~5 nm, yielding very high hydrogen concentration/microstructure coloration capabilities. By locating the presence of hydrogen and its relationship with extended defects, it may be possible to develop microstructures less susceptible to hydrogen embrittlement. The objective of this effort is to assess the utility of KPFM to determine the H 2 concentration profiles surrounding complex microstructural features in high strength steel and aluminum alloys subjected to high pressure hydrogen exposure.

08 HYDROGEN↗
DOE OSTI2017

Crowded Field Galaxy Photometry: Precision Colors in the CLASH Clusters

We present a new method for photometering objects in galaxy clusters. We introduce a mode-filtering technique for removing spatially variable backgrounds, improving both detection and photometric accuracy (roughly halving the scatter in the red sequence compared to previous catalogs of the same clusters). This method is based on robustly determining the distribution of background pixel values and should provide comparable improvement in photometric analysis of any crowded fields. We produce new multiwavelength catalogs for the 25 CLASH cluster fields in all 16 bandpasses from the UV through the near-IR, as well as rest-frame magnitudes. A comparison with spectroscopic values from the literature finds a ∼30% decrease in the redshift deviation from previously released CLASH photometry. This improvement in redshift precision, in combination with a detection scheme designed to maximize purity, yields a substantial upgrade in cluster member identification over the previous CLASH galaxy catalog. We construct luminosity functions for each cluster, reliably reaching depths of at least 4.5 mag below M* in every case, and deeper still in several clusters. We measure M* , α, and their redshift evolution, assuming the cluster populations are coeval, and find little to no evolution of α,−0.9≲〈α〉≲−0.8, and M* values consistent with passive evolution. We present a catalog of galaxy photometry, photometric and spectroscopic redshifts, and rest-frame photometry for the full fields of view of all 25 CLASH clusters. Not only will our new photometric catalogs enable new studies of the properties of CLASH clusters, but mode-filtering techniques, such as those presented here, should greatly enhance the data quality of future photometric surveys of crowded fields.

79 ASTRONOMY AND ASTROPHYSICS↗
NASA NTRS1975

Study of the performance of antennas in magnetized plasmas

The antenna studies were performed in a large magnetized plasma source, a schematic drawing of which is shown. The plasma diagnostics consist of a 70 GHz (4 mm) microwave interferometer for density measurements and of various Langmuir probes for spatially resolved measurements of t sub e, n sub e and the shape of the electron distribution function. All diagnostic data are time-resolved by sample-and-hold techniques so as to yield information about the plasma build-up, the steady-state discharge, and the plasma decay in the afterglow. Whistler waves are excited and detected with various antennas which are inserted into the center of the plasma column through one axial and two orthogonal radial ports. The antennas were tested for their proper dipole response and then calibrated in a known field geometry in air. For the electric dipole, a parallel plate capacitor field was used; the magnetic loop is calibrated in the near-zone field of a long linear conductor of known radio frequency current distribution. Results are presented and discussed.

Stenzel, R. L.↗
NASA NTRS1977

The multiple applications of electrons in space

An electron source such as a simple cathode is a cheap and light device which can serve several technological and scientific purposes in space: (1) electrostatic charging of a spacecraft can be limited by releasing electrons accumulated on the conductive elements of their surface; (2) the erosion of conductive coatings and the ability of conductive paints to withstand the space environment can be evaluated by monitoring the flow of charged particles impinging on their surface; (3) measuring the current collected by the spacecraft surface as a function of its potential with respect to an emitter is a very sensitive diagnostic technique which can yield a number of plasma parameters, such as density and temperature; (4) it is possible to convert the thermal motion of space plasmas into electrical energy by collecting energetic electrons and returning them to the medium as cold particles; (5) a wave in a plasma is characterized by a conduction current density which gives rise to fluctuations of the current flowing to the surface.

Grard, R. J. L.↗
NASA NTRS1977

Diagonal dominance using function minimization algorithms

A new approach to the design of multivariable control systems using the inverse Nyquist array method is proposed. The technique utilizes a conjugate direction function minimization algorithm to achieve dominance over a specified frequency range by minimizing the ratio of the moduli of the off-diagonal terms to the moduli of the diagonal term of the inverse open loop transfer function matrix. The technique is easily implemented in either a batch or interactive computer mode and will yield diagonalization when previously suggested methods fail. The proposed method has been successfully applied to design a control system for a sixteenth order state model of the F-100 turbofan engine with three inputs.

Leininger, G. G.↗
NASA NTRS1981

A measurement of the hyperfine structure of CO-17

It is pointed out that the isotope of carbon monoxide, CO-17, has appreciable hyperfine structure caused by the electric quadrupole and the magnetic dipole interactions of the O-17 nucleus which has a spin of 5/3. During a radioastronomical study of the structure and dynamics of cold interstellar clouds, it was found that the Bok globule B335 had an extremely small velocity dispersion such that the hyperfine components are clearly resolved. A graph is provided which shows the antenna temperature (a measure of intensity) of the CO-17 emission as a function of frequency. The hyperfine constants and line frequencies were redetermined for the CO-17 J=1 yields 0 rational transition. The observation of CO-17 was carried out with a 7 meter Cassegrain antenna during 1979 and 1980. The CO-17 molecular line parameters are listed in a table.

Frerking, M. A.↗
NASA NTRS1982

Model studies of laser absorption computed tomography for remote air pollution measurement

Model studies of the potential of laser absorption-computed tomography are presented which demonstrate the possibility of sensitive remote atmospheric pollutant measurements, over kilometer-sized areas, with two-dimensional resolution, at modest laser source powers. An analysis of this tomographic reconstruction process as a function of measurement SNR, laser power, range, and system geometry, shows that the system is able to yield two-dimensional maps of pollutant concentrations at ranges and resolutions superior to those attainable with existing, direct-detection laser radars.

Wolfe, D. C., Jr.↗
NASA NTRS1982

The Clark Lake Teepee-Tee telescope

A new, fully steerable, decametric array for radio astronomy has been built at the Clark Lake Radio Observatory near Borrego Springs, California. This array is a 'T' of 720 conical spiral (teepee-shape) antennas, 3.0 km by 1.8 km. It is capable of operating between 15 and 125 MHz but has best sensitivity in the 25 to 75 MHz range. Both its operating frequency and beam position are adjustable in about 1 msec. A 1024-channel digital correlator has been built and attached to the array. This permits the simultaneous measurement of the complex visibility functions on 512 interferometer baselines between various portions of the array. After Fourier transformation these visibility data yield a 32 x 32 resolution element picture of the area of sky under observation, with frequency-dependent angular resolution ranging from 20 to 2.7 arcsec and a sensitivity of 1 Jy per beam. This system is described, and some initial observations are presented.

Erickson, W. C.↗
NASA NTRS1986

Planetary research at Lowell Observatory

Narrowband CCD profiles of C2 and grains in several comets (including P/Halley and P/Giacobini-Zinner) were performed. Rotational light curves were made of Comet P/Arend-Rigaux (visible and infrared) yielding the size, shape, albedo, and rotation period of the nucleus. Production rates were measured as a function of heliocentric distance for OH, CN, and C2 in P/Giacobini-Zinner and for OH, NH, CN, C3, and C2 in P/Halley. Detection and measurement was made of forbidden (O I) lines near 6300 and 5577 A in P/Halley, permitting the production rate of oxygen from CO to be distinguished from that from H2O. Identification of C-12C-13 lines in cometary spectra indicating a possible enrichment of C-13 over the telluric value was made. An assessment of techniques for detecting (determining the existence of) a trans-Neptunian comet belt is included.

Baum, W. A.↗