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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 541 records · Page 30
All sourcesNASA NTRSDOE OSTI
DOE OSTI2013

Oriented Y-type hexagonal ferrite thin films prepared by chemical solution deposition

Thin films of Ba{sub 2}Zn{sub 2}Fe{sub 12}O{sub 22} (Y) hexaferrite were prepared through the chemical solution deposition method on SrTiO{sub 3}(1 1 1) (ST) single crystal substrates using epitaxial SrFe{sub 12}O{sub 19} (M) hexaferrite thin layer as a seed template layer. The process of crystallization was mainly investigated by means of X-ray diffraction and atomic force microscopy. A detailed inspection revealed that growth of seed layer starts through the break-up of initially continuous film into isolated grains with expressive shape anisotropy and hexagonal habit. The vital parameters of the seed layer, i.e. thickness, substrate coverage, crystallization conditions and temperature ramp were optimized with the aim to obtain epitaxially crystallized Y phase. X-ray diffraction Pole figure measurements and Φ scans reveal perfect parallel in-plane alignment of SrTiO{sub 3} substrate and both hexaferrite phases. - Graphical abstract: XRD pole figure and AFM patterns of Ba{sub 2}Zn{sub 2}Fe{sub 12}O{sub 22} thin film epitaxially grown on SrTiO{sub 3}(1 1 1) single crystal using seeding layer templating. - Highlights: • Single phase Y-type hexagonal ferrite thin films were prepared by CSD method. • Seed M layer breaks into isolated single crystal islands and serves as a template. • Large seed grains grow by consuming the grains within the bulk of recoated film. • We explained the observed orientation relation of epitaxial domains. • Epitaxial growth on SrTiO{sub 3}(1 1 1) with relation (0 0 1){sub M,Y}//(1 1 1){sub ST}+[1 0 0]{sub M,Y}//[2 −1 −1]{sub ST}.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2018

Evolution of microstructures and mechanical properties during solution treatment of a Ti–V–Mo-containing high‑manganese cryogenic steel

Highlights: • High-Mn cryogenic steels are getting the spotlight in the cryogenic market. • The grain size grew slowly and the yield strength remained almost stabilized with an increase of solutionizing temperature. • The Hall–Petch strengthening coefficient for yield strength was small, estimated to be 153 MPa μm{sup 0.5}. • The weakening effect of solutionizing temperature on grain size was attributed to the nano-sized (Ti, V, Mo)C precipitate. - Abstract: The effect of solution treatment on the microstructure and mechanical properties of a high‑manganese (Mn) twin-induced plastic (TWIP) cryogenic steel that was alloyed from elemental titanium (Ti), vanadium (V) and molybdenum (Mo) was investigated by a variety of techniques such as microstructural characterization, room tensile testing and − 196 °C impact testing. The austenite grain size grew slowly with an increase of the solutionizing temperature (ST). The relatively weak effect of the ST on the austenite grain size is attributed to the superior thermal stability and coarsening resistance of the (Ti, V, Mo)C precipitate, which hindered austenite grain growth. An increase in ST improved the low-temperature toughness (LTT) significantly and decreased the strain hardening rate (SHR), but had no significant effect on the yield strength. The Hall–Petch strengthening coefficient for yield strength was small, and was estimated to be 153 MPa μm{sup 0.5}. Undissolved large-sized chromium (Cr) carbide can deteriorate the LTT significantly. Because of its excellent mechanical properties, high-Mn steel that was alloyed by elemental Ti, V and Mo can be used to manufacture storage tanks for liquefied natural gas.

36 MATERIALS SCIENCE↗
DOE OSTI2018

Effects of initial microstructures on serrated flow features and fracture mechanisms of a nickel-based superalloy

Highlights: • Uniaxial tensile tests are performed on a nickel-based superalloy at 473 K–973 K and low strain rates. • Effects of initial microstructures on serrated flow features, and fracture characteristics are analyzed. • The dislocation across slip in the matrix is responsible for the serrated flow. • Nucleation and growth of micro-voids is the main fracture mechanism of ST and HS superalloys. • The better tensile ductility is obtained with raising the deformation temperatures for the SAT superalloy. - Abstract: The uniaxial tensile experiments are performed on a nickel-based superalloy with different initial microstructures at intermediate temperatures (473–973) K and low strain rates (0.0001–0.001) s{sup −1}. Effects of initial microstructures on plastic deformation mechanisms, serrated flow features, and fracture characteristics are analyzed. It is clearly demonstrated that the plastic deformation mechanism of serrated flow is irrelevant to the initial microstructures, and the dislocation across slip in the matrix is responsible for the serrated flow. However, the effects of initial microstructures on fracture mechanisms are obvious, i.e., the main fracture mechanism of the ST (solution treated) and HS (solution plus γ′/γ″ phases aging precipitation) superalloys are the nucleation and growth of micro-voids, which accelerates the break of carbides and interfacial failure of carbides/matrix. While for the SAT (solution plus δ phases aging precipitation) superalloy, δ phases and carbides play a significant role in the nucleation of micro-voids. Furthermore, the increase of the deformation temperature reduces the elongation to fracture of the ST and HS superalloys. However, the better tensile ductility is obtained with raising the deformation temperatures for the SAT superalloy.

36 MATERIALS SCIENCE↗
DOE OSTI2017

Identification of anti-viral activity of the cardenolides, Na{sup +}/K{sup +}-ATPase inhibitors, against porcine transmissible gastroenteritis virus

A series of naturally occurring cardenolides that exhibit potent anti-transmissible gastroenteritis virus (TGEV) activity in swine testicular (ST) cells has been identified. In an immunofluorescence assay, these cardenolides were found to diminish the expressions of TGEV nucleocapsid and spike protein, which was used as an indication for viral replication; block TGEV infection induced apoptosis and cytopathic effects; and impart the same trend of inhibitory activity against Na{sup +}/K{sup +}-ATPase as for anti-TGEV activity. The viral titer inhibition was found to take place in a dose-dependent manner. Knocking down expression of Na{sup +}/K{sup +}-ATPase, the cellular receptor of cardenolides, in ST cells was found to significantly impair the susceptibility of ST cells to TGEV infectivity. Thus, we have identified Na{sup +}/K{sup +}-ATPase as an anti-viral drug target and its antagonists, cardenolides, a novel class of anti- TGEV agents. - Highlights: • Cardenolides were identified as a novel class of anti-TGEV agents. • Cardenolides diminished TGEV replication/viral titers in a dose dependent manner. • Cardenolides blocked TGEV infection induced apoptosis and cytopathic effect. • These cardenolides imparted the same trend of inhibitory activity for Na{sup +}/K{sup +}-ATPase. • Na{sup +}/K{sup +}-ATPase was identified as an anti-viral drug target.

60 APPLIED LIFE SCIENCES↗
DOE OSTI2016

Pillar[5]arene Based Conjugated Microporous Polymers for Propane/Methane Separation through Host–Guest Complexation

We present an efficient strategy for the preparation of conjugated microporous polymers incorporating pillar[5]arenes (P5-CMPs) with surface areas up to 400 m 2 g –1 via Pd-catalyzed Sonogashira–Hagihara cross-coupling reaction of triflate functionalized pillar[5]arene with 1,4-diethynylbenzene and 4,4'-diethynyl-1,1'-biphenyl linkers. In an effort to transfer intrinsic properties of pillar[5]arene, that is its ability to form strong host–guest complexes with linear hydrocarbons in solution, into the solid-state, we investigated the affinity of P5-CMPs toward propane gas. Unlike previously reported porous solids, which showed isosteric heats of adsorption ($Q$ st ) for propane in the range of 32.9–36.9 kJ mol–1 at zero coverage and increasing $Q$ st with rising loading due to intermolecular interactions between propane molecules, we observed very high $Q$ st values up to 53 kJ mol –1 at zero coverage, which gradually decreased to ~35 kJ mol –1 with increasing loadings. This observation indicates strong supramolecular host–guest complexation between propane and pillar[5]arene via multiple C–H/$π$ interactions, i.e., “macrocyclic effect” arising from the ideal size match of kinetic diameter of propane to the cavity of pillar[5]arene. This approach also allowed us to introduce thermodynamic selectivity for the separation of saturated hydrocarbons with low polarizability. High affinity of P5-CMPs for propane facilitated its efficient breakthrough separation from a simulated natural gas mixture (methane:propane, 9:1) at 298 K.

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

Electron Affinity and Electronic Structure of Hexafluoroacetone (HFA) Revealed by Photodetaching the [HFA] •– Radical Anion

A great deal of effort has been focused on developing a metal-free catalytic system for epoxidation of unreactive alkenes. Fluoroketones are thought as remarkably promising catalysts for epoxidation reactions. The combination of fluorinated alcohols and catalytic amounts of hexafluoroacetone (HFA) gives a versatile and effective medium for epoxidation of various olefins with hydrogen peroxide. However, the fundamental physicochemical properties of HFA remained largely unclear, although they were very important to understand the related interactions. Here, in this study, we performed a joint study on the electron affinity and electronic structure of HFA employing negative ion photoelectron (NIPE) spectroscopy and quantum chemistry calculations. Two distinct bands with complicated vibrational progressions were observed in the 193 nm NIPE spectrum. The adiabatic/vertical detachment energies (ADE/VDE) were derived to be 1.42/2.06 and 4.43/4.86 eV for the ground singlet state and excited triplet state, respectively. Using the optimized geometries and vibrational frequencies of the anion and the neutral, the Franck–Condon factors were calculated for electron detachments to produce HFA in its lowest singlet and triplet states. Good agreements are obtained hereby for both bands between the experimental and calculated NIPE spectra, when taking into account combination vibrational excitations, unequivocally revealing that HFA possesses a singlet ground state with a giant singlet–triplet energy difference (ΔE ST ). The electron affinity (EA) and ΔE ST of HFA were therefore determined to be EA = 1.42 ± 0.02 eV and ΔE ST = −3.01 eV.

Wang, Lei↗
DOE OSTI2024

Observation of a Picosecond Light-Induced Spin Transition in Polymeric Nanorods

Spin transition (ST) materials are attractive for developing photoswitchable devices, but their slow material transformations limit device applications. Size reduction could enable faster switching, but the photoinduced dynamics at the nanoscale remains poorly understood. Here, we report a femtosecond optical pump multimodal X-ray probe study of polymeric nanorods. Simultaneously tracking the ST order parameter with X-ray emission spectroscopy and structure with X-ray diffraction, we observe photodoping of the low-spin–lattice within ~150 fs. Above a ~16% photodoping threshold, the transition to the high-spin phase occurs following an incubation period assigned to vibrational energy redistribution within the nanorods activating the molecular spin switching. Above ~60% photodoping, the incubation period disappears, and the transition completes within ~50 ps, preceded by the elastic nanorod expansion in response to the photodoping. These results support the feasibility of ST material-based GHz optical switching applications.

36 MATERIALS SCIENCE↗
DOE OSTI2014

Synthesis of Aza- m -Xylylene diradicals with large singlet-triplet energy gap and statistical analyses of their EPR spectra

We describe synthesis and characterization of a derivative of aza- m -xylylene, diradical 2 , that is persistent in solution at room temperature with the half-life measured in minutes (~80–250 s) and in which the triplet ground state is below the lowest singlet state by >10 kcal mol⁻¹. The triplet ground states and ΔE ST of 2 in glassy solvent matrix are determined by a new approach based on statistical analyses of their EPR spectra. Characterization and analysis of the analogous diradical 1 are carried out for comparison. Statistical analyses of their EPR spectra reliably provide improved lower bounds for ΔE ST (from >0.4 to >0.6 kcal mol⁻¹) and are compatible with a wide range of relative contents of diradical vs monoradical, including samples in which the diradical and monoradical are minor and major components, respectively. This demonstrates a new powerful method for the determination of the triplet ground states and ΔE ST applicable to moderately pure diradicals in matrices.

Olankitwanit, Arnon↗
DOE OSTI2023

Luminescent Bimetallic Two-Coordinate Gold(I) Complexes Utilizing Janus Carbenes

A series of bimetallic carbene-metal-amide (cMa) complexes have been prepared with bridging biscarbene ligands to serve as a model for the design of luminescent materials with large oscillator strengths and small energy differences between the singlet and triplet states (ΔE ST ). The complexes have a general structure (R 2 N)Au(:carbene—carbene:)Au(NR 2 ). The bimetallic complexes show solvation-dependent absorption and emission that is analyzed in detail. It is found that the molar absorptivity of the bimetallic complexes is correlated with the energy barrier to rotation of the metal–ligand bond. The bimetallic cMa complexes also exhibit short emission lifetimes (τ = 200–300 ns) with high photoluminescence efficiencies (Φ PL > 95%). The radiative rates of bimetallic cMa complexes are 3–4 times faster than that of the corresponding monometallic complexes. Analysis of temperature-dependent luminescence data indicates that the lifetime for the singlet state (τS 1 ) of bimetallic cMa complexes is near 12 ns with a ΔE ST of 40–50 meV. Here the presented compounds provide a general design for cMa complexes to achieve small values for ΔE ST while retaining high radiative rates. Solution-processed organic light-emitting devices (OLEDs) made using two of the complexes as luminescent dopants show high efficiency and low roll-off at high luminance.

14 SOLAR ENERGY↗
DOE OSTI2025

Structural and Electronic Tuning of Luminescent Zn II Complexes Based on an o -Terphenyl Ligand Motif

Here, the structural and photophysical properties of five chiral Zn complexes incorporating a carbazolate (Cz) donor that is electronically decoupled from a pyridyl acceptor by an ortho -connection to a bridging phenylene group are presented. The bidentate ligand in the unsubstituted bis-ligated parent complex was methylated at key positions to constrain the torsional freedom of the donor/acceptor moieties, resulting in three structurally modified bis-ligated derivatives, all exhibiting energy gaps between the singlet and triplet excited states (ΔE ST ) between 22 and 27 meV. Methylation improves the photoluminescence quantum yield (up to 30% in solution), while the low ΔE ST of these complexes allows for dual-emission properties in all of the bis-ligated derivatives. Structural modification of the Cz/pyridyl ligand was also investigated by linking the unsubstituted bidentate ligand to generate a tetradentate, tetrapodal ligand. The solution-state structure of the tetradentate ligand is similar in its free and ligated forms, featuring a binding site reminiscent of enzymes and metal-sequestering ligands. The resulting tetradentate complex [Zn(N 2 R 2 )] shows enhanced through-bond conjugation, increasing the ΔE ST to 89 meV, thereby eliminating the dual-emission characteristics of the bis-ligated complexes. Furthermore, this complex shows a 50-fold improvement in hydrolytic stability in organic solution relative to the parent complex. These compounds and their analyses are intended to enrich the understanding of compounds exhibiting through-space charge transfer and guide the search for earth-abundant metal complexes for applications in photosensitization and luminescence.

aromatic compounds↗
DOE OSTI2017

Weakening temperature control on the interannual variations of spring carbon uptake across northern lands

Ongoing spring warming allows the growing season to begin earlier, enhancing carbon uptake in northern ecosystems. We use 34 years of atmospheric CO 2 concentration measurements at Barrow, Alaska (BRW, 71° N) to show that the interannual relationship between spring temperature and carbon uptake has recently shifted. Here, we use two indicators: the spring zero-crossing date of atmospheric CO 2 (SZC) and the magnitude of CO 2 drawdown between May and June (SCC). The previously reported strong correlation between SZC, SCC and spring land temperature (ST) was found in the first 17 years of measurements, but disappeared in the last 17 years. As a result, the sensitivity of both SZC and SCC to warming decreased. Simulations with an atmospheric transport model coupled to a terrestrial ecosystem model suggest that the weakened interannual correlation of SZC and SCC with ST in the last 17 years is attributable to the declining temperature response of spring net primary productivity (NPP) rather than to changes in heterotrophic respiration or in atmospheric transport patterns. Reduced chilling during dormancy and emerging light limitation are possible mechanisms that may have contributed to the loss of NPP response to ST. These results thus challenge the ‘warmer spring–bigger sink’ mechanism.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2016

Future warming patterns linked to today’s climate variability

The reliability of model projections of greenhouse gas (GHG)-induced future climate change is often assessed based on models’ ability to simulate the current climate, but there has been little evidence that connects the two. In fact, this practice has been questioned because the GHG-induced future climate change may involve additional physical processes that are not important for the current climate. Here I show that the spatial patterns of the GHG-induced future warming in the 21 st century is highly correlated with the patterns of the year-to-year variations of surface air temperature for today’s climate, with areas of larger variations during 1950–1979 having more GHG-induced warming in the 21 st century in all climate models. Such a relationship also exists in other climate fields such as atmospheric water vapor, and it is evident in observed temperatures from 1950–2010. The results suggest that many physical processes may work similarly in producing the year-to-year climate variations in the current climate and the GHG-induced long-term changes in the 21 st century in models and in the real world. Furthermore, they support the notion that models that simulate present-day climate variability better are likely to make more reliable predictions of future climate change.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2025

Comparison of multi-stage air treatment process divided by the same temperature and enthalpy difference

The multi-stage air treatment system has been proposed recently, and lower grade chilled/hot water could be used and energy efficiency could be improved. However, it has not been studied which division method of air treatment processes has higher energy efficiency. In this study, the model to calculate the energy consumption of multi-stage air treatment process is introduced, and the effects of two division methods, i.e. multi-stage air treatment process divided by the same temperature difference (ST method) or same enthalpy difference (SE method) between inlet and outlet at each stage, under 9 different air inlet parameters in the 2-stage and 3-stage air treatment processes are analysed and compared. The results show that (1) the system energy consumption of the SE method is generally lower than that of the ST method; (2) there is generally a larger energy consumption reduction rate of SE method when the air relative humidity is 70% compared to relative humidity of 50% and 90%; (3) the difference between ST method and SE method is not great, so both methods can be used for the design of multi-stage treatment system although SE method is normally recommended.

Wang, Wentao↗
DOE OSTI2024

On-line installation of the Superallowed Transition Beta-Neutrino Decay Ion Coincidence Trap

The Cabibbo-Kobayashi-Maskawa quark mixing matrix currently does not satisfy unitarity at the 2σ-level. This could be the result of an inaccurate value of one or both of its largest matrix elements V us and V ud . In the case of V ud , the most precise measurement is obtained from the f t -value measurements of superallowed beta-transitions between 0 + states. The accuracy of this determination can, in turn, be tested by extracting V ud in other transitions including superallowed transitions between mirror nuclei. The Superallowed Transition Beta-Neutrino Decay Ion Coincidence Trap (St. Benedict) is currently under construction at the Nuclear Science Laboratory of the University of Notre Dame to perform such a determination, with the goal of shedding more light on this tension with unitarity. St. Benedict will take a radioactive ion beam produced by TwinSol , thermalize it in a large volume gas catcher, then transport it in two separate differentially-pumped volumes using a radio-frequency (RF) carpet and a radio-frequency quadrupole (RFQ) ion guide before injecting it in an RFQ trap to create cool ion bunches for injection in the measurement Paul trap. In this paper, we detail the installation of the beam preparation components of St. Benedict, and present the results of the first RIBs successfully stopped and extracted from its gas catcher.

Brodeur, M.↗
DOE OSTI2015

Current-induced spin torque resonance of magnetic insulators affected by field-like spin-orbit torques and out-of-plane magnetizations

The spin-torque ferromagnetic resonance (ST-FMR) in a bilayer system consisting of a magnetic insulator such as Y{sub 3}Fe{sub 5}O{sub 12} and a normal metal with spin-orbit interaction such as Pt is addressed theoretically. We model the ST-FMR for all magnetization directions and in the presence of field-like spin-orbit torques based on the drift-diffusion spin model and quantum mechanical boundary conditions. ST-FMR experiments may expose crucial information about the spin-orbit coupling between currents and magnetization in the bilayers.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2015

Structural and dielectric properties of CuO-doped SrTiO{sub 3} ceramics

Copper-doped SrTiO{sub 3} (ST) ceramic powders were processed by solid-state route diffusion (SRD) bulk preparation technique. We reported the effect of Cu{sup +2} ions on the dielectric response of ST and it established the substantial increase in dielectric constant (ε{sub r}) than undoped ST from 303K-673K and low loss (tanδ) for good dielectric applications. In respect of the electrical properties ac- activation energies were computed of range 0.089-0.319eV using lnσ Vs 1/T plots. The microstructure was examined with grain sizes 6-9µm of uniform distribution by field emission scanning electron microscope (FESEM). Some additional phases SrCu{sub 3}Ti{sub 4}O{sub 12} and TiO{sub 2} rutiles were detected by X-ray diffraction technique.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2015

Anatase TiO{sub 2} nanowires functionalized by organic sensitizers for solar cells: A screened Coulomb hybrid density functional study

The adsorption of two different organic molecules cyanidin glucoside (C{sub 21}O{sub 11}H{sub 20}) and TA-St-CA on anatase (101) and (001) nanowires has been investigated using the standard and the range separated hybrid density functional theory calculations. The electronic structures and optical spectra of resulting dye–nanowire combined systems show distinct features for these types of photochromophores. The lowest unoccupied molecular orbital of the natural dye cyanidin glucoside is located below the conduction band of the semiconductor while, in the case of TA-St-CA, it resonates with the states inside the conduction band. The wide-bandgap anatase nanowires can be functionalized for solar cells through electron-hole generation and subsequent charge injection by these dye sensitizers. The intermolecular charge transfer character of Donor-π-Acceptor type dye TA-St-CA is substantially modified by its adsorption on TiO{sub 2} surfaces. Cyanidin glucoside exhibits relatively stronger anchoring on the nanowires through its hydroxyl groups. The atomic structures of dye–nanowire systems re-optimized with the inclusion of nonlinear solvation effects showed that the binding strengths of both dyes remain moderate even in ionic solutions.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Experimental investigation of turbulent wake flows in a helically wrapped rod bundle in presence of localized blockages

In nuclear sodium fast reactors, bundles of rods are tightly packed into a triangular lattice, enclosed in a hexagonal duct, and each pin is spirally wrapped with a thin wire. Flow blockages can potentially impact the local flow characteristics and heat transfer mechanisms in the bundle due to its small subchannel size. The effects of the blockage on the flow structures and heat transfer mechanisms are important aspects that require an accurate investigation. In this study, the flow-field characteristics in the vicinity of a blockage located in the exterior subchannel of rod bundles with helically wrapped wires were experimentally investigated. The velocity fields in the exterior subchannel were acquired by applying matched-index-of-refraction and time-resolved particle image velocimetry (TR-PIV) techniques for Reynolds numbers of Re 1 = 4000 and Re 2 = 17 000, i.e., equivalent to Rew 1 = 19 600 and Rew 2 = 83 200, respectively, based on the blockage width. The results from the TR-PIV measurements revealed an arch-shaped vortex with a large flow recirculation and a pair of counter-rotating vortices in the wake region downstream of the blockage, which is commonly observed in the wake flow of bluff bodies. The relative lateral distance and angle between the two vortices decreased when the Reynolds numbers increased. Profiles of maximum turbulence intensity along the shear layers illustrated the transition process including the growth, peak, and decay along the flow direction. From the spectral analysis of the turbulent velocities extracted at points along the shear layer, the Strouhal numbers ( St ) representing the vortex shedding frequency were found to be St = 0.25 and St = 0.56 for the left and right shear layers, respectively. Characteristics of shear layers generated by the blockage in the exterior subchannel were investigated via the two-point cross correlation of fluctuating velocities. The patiotemporal cross correlations of turbulent velocities, computed at points in the region where the left shear layer exhibited rolling effects and vortex breakdowns, were considerably wider and longer. The convection velocity U c was estimated to be ~0.82 U m to 0.93 U m . Proper orthogonal decomposition (POD) analysis was applied to the instantaneous velocity fields to extract the statistically dominant flow structures. It was found that POD modes 2–3 and 4–5 formed the pair modes when the corresponding POD temporal coefficients depicted sinusoidal shapes and exhibited nearly circular orbits in the phase space. Spectral analysis of the POD temporal coefficients confirmed the vortex shedding frequencies detected in the analysis of turbulent velocities.

11 NUCLEAR FUEL CYCLE AND FUEL MATERIALS↗