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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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All sourcesNASA NTRSDOE OSTI
DOE OSTI2022

Electronic Structure of Molecular Cobalt Catalysts for H 2 Production Revealed by Multifrequency EPR

Improving the design of hydrogen evolution reaction (HER) catalysts requires a detailed understanding of the catalyst's structure and environment. Here wwe have used multifrequency electron paramagnetic resonance (EPR) spectroscopy (X-band, Q-band, and D-band) in combination with density functional theory (DFT) modeling to elucidate the electronic structure of three Co(II) molecular catalysts for H 2 evolution to determine correlations of electronic structure parameters with catalytic activity and stability. The Co(II) coordination complexes investigated here are representative of two types of H 2 -evolving molecular catalysts: cobaloximes, formed from cobalt coordination to two glyoxime ligands, and cobalt poly(pyridyl) complexes, which commonly have either four or five pyridyl ligands coordinating a single Co(II) ion. These Co(II) complexes were studied in a variety of solvents with a range of polarities and stoichiometric amounts of potential ligands to the cobalt ion to assess the strength and nature of ligand- cobalt interactions. Using magnetic resonance parameters obtained by EPR spectroscopy as reference data, we reconstructed the electronic structure of the Co(II) complexes with the help of DFT modeling. For all three catalysts, we uncovered a linear correlation between the Co(II) A z value and the g x value that is dependent on the strength of the axial ligands. The correlations that we have established between the electronic structure and metal coordination environment provide insight into the structural and electronic factors underpinning the observed trends in HER catalysis activity.

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

Stripe correlations in the two-dimensional Hubbard-Holstein model

Several state-of-the-art numerical methods have observed static or fluctuating spin and charge stripes in doped two-dimensional Hubbard models, suggesting that these orders play a significant role in shaping the cuprate phase diagram. Many experiments, however, also indicate that the cuprates have strong electron-phonon (e-ph) coupling, and it is unclear how this interaction influences stripe correlations. We study static and fluctuating stripe orders in the doped single-band Hubbard-Holstein model using zero temperature variational Monte Carlo and finite temperature determinant quantum Monte Carlo. We find that the lattice couples more strongly with the charge component of the stripes, leading to an enhancement or suppression of stripe correlations, depending on model parameters like the next-nearest-neighbor hopping t' or phonon energy Ω. Our results help elucidate how the e-ph interaction can tip the delicate balance between stripe and superconducting correlations in the Hubbard-Holstein model with implications for our understanding of the high-T c cuprates.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2016

Needlet estimation of cross-correlation between CMB lensing maps and LSS

In this paper we develop a novel needlet-based estimator to investigate the cross-correlation between cosmic microwave background (CMB) lensing maps and large-scale structure (LSS) data. We compare this estimator with its harmonic counterpart and, in particular, we analyze the bias effects of different forms of masking. In order to address this bias, we also implement a MASTER-like technique in the needlet case. The resulting estimator turns out to have an extremely good signal-to-noise performance. Our analysis aims at expanding and optimizing the operating domains in CMB-LSS cross-correlation studies, similarly to CMB needlet data analysis. It is motivated especially by next generation experiments (such as Euclid) which will allow us to derive much tighter constraints on cosmological and astrophysical parameters through cross-correlation measurements between CMB and LSS.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2019

Intrinsic ductility of random substitutional alloys from nonlinear elasticity theory

A method suitable for computing the ideal strength of random substitutional alloys is introduced. The method relies on nonlinear continuum elasticity theory and allows for the high-throughput computation of ideal strength. The method also allows for the high-throughput computation of an intrinsic ductility parameter defined for a given applied stress state as the ratio of the strain associated with the cleavage instability to the strain associated with the first shear instability. The intrinsic ductility parameter is shown to correlate well with the measured elongations to failure for elemental body-centered-cubic and hexagonal close-packed metals. Application to four high-entropy alloys indicates that the intrinsic ductility parameter describes their experimental compressions to failure well. The method is used to argue that the brittle refractory high-entropy alloy Ta-Nb-V-W-Mo could be made much more ductile through replacement of Mo with Nb. Finally, the potential for the high-throughput optimization of high entropy and chemically complex alloys is discussed.

36 MATERIALS SCIENCE↗
NASA NTRS1974

Performance of convolutional codes on fading channels typical of planetary entry missions

The performance of convolutional codes in fading channels typical of the planetary entry channel is examined in detail. The signal fading is due primarily to turbulent atmospheric scattering of the RF signal transmitted from an entry probe through a planetary atmosphere. Short constraint length convolutional codes are considered in conjunction with binary phase-shift keyed modulation and Viterbi maximum likelihood decoding, and for longer constraint length codes sequential decoding utilizing both the Fano and Zigangirov-Jelinek (ZJ) algorithms are considered. Careful consideration is given to the modeling of the channel in terms of a few meaningful parameters which can be correlated closely with theoretical propagation studies. For short constraint length codes the bit error probability performance was investigated as a function of E sub b/N sub o parameterized by the fading channel parameters. For longer constraint length codes the effect was examined of the fading channel parameters on the computational requirements of both the Fano and ZJ algorithms. The effects of simple block interleaving in combatting the memory of the channel is explored, using the analytic approach or digital computer simulation.

Modestino, J. W.↗
NASA NTRS1981

Factors controlling the occurrence of Pc 3 magnetic pulsations at synchronous orbit

The reported investigation has the purpose to extend the study of Pc 3 pulsations at synchronous orbit conducted by Arthur and McPherron (1977). A large data set is used with the goal of finding the factors related to the occurrence of Pc 3 pulsations at synchronous orbit. The results are compared with ground-based observations. The study demonstrates that the diurnal occurrence pattern has a maximum at a prenoon local time and shows a seasonal shift. Among the solar wind parameters, solar wind velocity and the direction of the IMF are found to be dominant factors. Attention is given to the analysis procedure, examples of 2-hour spectra, diurnal occurrence pattern, the correlation between solar wind parameters, and the solar wind stream structure and Pc 3 occurrence.

Takahashi, K.↗
NASA NTRS1999

Ultrasonic Nondestructive Characterization of Adhesive Bonds

Adhesives and adhesive joints are widely used in various industrial applications to reduce weight and costs, and to increase reliability. For example, advances in aerospace technology have been made possible, in part, through the use of lightweight materials and weight-saving structural designs. Joints, in particular, have been and continue to be areas in which weight can be trimmed from an airframe through the use of novel attachment techniques. In order to save weight over traditional riveted designs, to avoid the introduction of stress concentrations associated with rivet holes, and to take full advantage of advanced composite materials, engineers and designers have been specifying an ever-increasing number of adhesively bonded joints for use on airframes. Nondestructive characterization for quality control and remaining life prediction has been a key enabling technology for the effective use of adhesive joints. Conventional linear ultrasonic techniques generally can only detect flaws (delamination, cracks, voids, etc) in the joint assembly. However, more important to structural reliability is the bond strength. Although strength, in principle, cannot be measured nondestructively, a slight change in material nonlinearity may indicate the onset of failure. Furthermore, microstructural variations due to aging or under-curing may also cause changes in the third order elastic constants, which are related to the ultrasonic nonlinear parameter of the polymer adhesive. It is therefore reasonable to anticipate a correlation between changes in the ultrasonic nonlinear acoustic parameter and the remaining bond strength. It has been observed that higher harmonics of the fundamental frequency are generated when an ultrasonic wave passes through a nonlinear material. It seems that such nonlinearity can be effectively used to characterize bond strength. Several theories have been developed to model this nonlinear effect. Based on a microscopic description of the nonlinear interface binding force, a quantitative method was presented. Recently, a comparison between the experimental and simulated results based on a similar theoretical model was presented. A through-transmission setup for water immersion mode-converted shear waves was used to analyze the ultrasonic nonlinear parameter of an adhesive bond. In addition, ultrasonic guided waves have been used to analyze adhesive or diffusion bonded joints. In this paper, the ultrasonic nonlinear parameter is used to characterize the curing state of a polymer/aluminum adhesive joint. Ultrasonic through-transmission tests were conducted on samples cured under various conditions. The magnitude of the second order harmonic was measured and the corresponding ultrasonic nonlinear parameter was evaluated. A fairly good correlation between the curing condition and the nonlinear parameter is observed. The results show that the nonlinear parameter might be used as a good indicator of the cure state for adhesive joints.

Qu, Jianmin↗
DOE OSTI2019

Data analytics approach for melt-pool geometries in metal additive manufacturing

Modern data analytics was employed to understand and predict physics-based melt-pool formation by fabricating Ni alloy single tracks using powder bed fusion. An extensive database of melt-pool geometries was created, including processing parameters and material characteristics as input features. Correlation analysis provided insight for relationships between process parameters and melt-pools, and enabled the development of meaningful machine learning models via the use of highly correlated features. We successfully demonstrated that data analytics facilitates understanding of the inherent physics and reliable prediction of melt-pool geometries. This approach can serve as a basis for the melt-pool control and process optimization.

36 MATERIALS SCIENCE↗
DOE OSTI2022

Dependency of optical/UV parameters on X-ray spectral index in AGNs

The study of Active Galactic Nuclei (AGNs) is vital in order to understand their respective nuclei bounded activity primarily triggered by the accretion disk and the associated corona. The hard X-ray emission characterised by the spectral index Γ emitted by these sources in 2-10 keV band ionizes the nearby physical features like disk, BLR, NLR and provides a radiative configuration. However, based on previous studies, there is degeneracy in the evolution of Γ across the redshift, wherein few studies display a systematic trend in the evolution and others rule out the systematic variation. Here, in the present work, we study the evolution of Γ across the redshift for a very large sample and perform further studies on the variation of Γ with optical parameters using SDSS data viz. H β & Mg II and their luminosities. Based on analysis we find that there is no change in Γ across the redshift and it does not show any correlation with the optical parameters. This strongly suggests that the Γ is influenced by the soft excess and/or reflection component and is affecting the disk and BLR region at the same strength across the redshift.

79 ASTRONOMY AND ASTROPHYSICS↗
NASA NTRS2010

The Second Swift BAT Gamma-Ray Burst Catalog

We present the second Swift Burst Alert Telescope (BAT) catalog of gamma-ray bursts (GRBs), which contains 476 bursts detected by the BAT between 2004 December 19 and 2009 December 21. This catalog (hereafter the BAT2 catalog) presents burst trigger time, location, 90% error radius, duration, fluence, peak flux, time-averaged spectral parameters and time-resolved spectral parametert:; measured by the BAT. In the correlation study of various observed parameters extracted from the BAT prompt emission data, we distinguish among long-duration GRBs (L-GRBs), short-duration GRBs (S-GRBs), and short-duration GRBs with extended emission (S-GRBs with E.E.) to investigate differences in the prompt emission properties. The fraction of L-GRBs, S-GRBs and S-GRBs with E.E. in the catalog are 89%, 8% and 2% respectively. We compare the BAT prompt emission properties with the BATSE, BeppoSAX and HETE-2 GRB samples. We also correlate the observed prompt emission properties with the redshifts for the GRBs with known redshift. The BAT T90 and T50 durations peak at 70 s and 30 s, respectively. We confirm that the spectra of the BAT S-GRBs are generally harder than those of the L-GRBs. The time-averaged spectra of the BAT S GRBs with E.E. are similar to those of the L-GRBs. Whereas, the spectra of the initial short spikes of the S-GRBs with E.E. are similar to those of the S-GRBs. We show that the BAT GRB samples are significantly softer than the BATSE bright GRBs, and that the time-averaged E obs/peak of the BAT GRBs peaks at 80 keV which is significantly lower energy than those of the BATSE sample which peak at 320 keV. The time-averaged spectral properties of the BAT GRB sample are similar to those of the HETE-2 GRB samples. By time-resolved spectral analysis, we find that 10% of the BAT observed photon indices are outside the allowed region of the synchrotron shock model. The observed durations of the BAT high redshift GRBs are not systematically longer than those of the moderate red shift GRBs. Furthermore, the observed spectra of the BAT high red shift GRBs are similar to or harder than the moderate red shift GRBs. The T90 and T50 distributions measured at the 140-220 keY band in the GRB rest frame form the BAT known redshift GRBs peak at 19 sand 8 s, respectively. We also provide an update on the status of the on-orbit BAT calibrations.

Barthelmy, S. D.↗
NASA NTRS1999

Impact of Aircraft Emissions on NO(x) in the Lowermost Stratosphere at Northern Midlatitudes

Airborne measurements of NO(x) total reactive nitrogen (NO(y)), O3 and condensation nuclei (CN) were made within air traffic corridors over the U.S. and North Atlantic regions (35-60 deg N) in the fall of 1997. NO(x) and NO(y) data obtained in the lowermost stratosphere (LS) were examined using the calculated increase in NO(y) ((delta)NO(y)) along five-day back trajectories as a parameter to identify possible effects of aircraft on reactive nitrogen. It is very likely that aircraft emissions had a significant impact on the NO(x) levels in the LS inasmuch as the NO(s), mixing ratios at 8.5-12 km were significantly correlated with the independent parameters of aircraft emissions, i.e., (delta)NO(y) levels and CN values. In order to estimate quantitatively the impact of aircraft emissions on NO(x), and CN, the background levels of CN and NO(x) at O3 = 100-200 ppbv were derived from the correlations of these quantities with (delta)NO(y)). On average, the aircraft emissions are estimated to have increased the NO(x) and CN values by 130 pptv and 400 STP,cc, respectively, which corresponds to 70 -/+ 30 % and 30 -/+ 20 % of the observed median values.

Kondo, Y.↗
DOE OSTI2025

Year six photometric measurements of known Trans-Neptunian Objects and Centaurs by the Dark Energy Survey

ABSTRACT We identified known Trans-Neptunian Objects (TNOs) and Centaurs in the complete Dark Energy Survey (DES) year six catalogue (DES Y6) through the Sky Body Tracker (SkyBoT) tool. We classified our data set of 144 objects into a widely used 4-class taxonomic system of TNOs. No such previous classification was available in the literature for most of these objects. From absolute magnitudes and average albedos, an estimation of the diameters of all these objects is obtained. Correlations involving colours, orbital parameters, dynamical classes, and sizes are also discussed. In particular, our largest reddest object has a diameter of $390^{+68}_{-53}$ km and our largest cold classical, $255^{+19}_{-17}$ km. Also, a weak correlation between colour and inclination is found within the population of resonant TNOs in addition to weak correlations between colour and phase slope in different bands.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2022

Molecular simulations and NMR reveal how lipid fluctuations affect membrane mechanics

Lipid bilayers form the main matrix of functional cell membranes, and their dynamics underlie a host of physical and biological processes. Here we show that elastic membrane properties and collective molecular dynamics (MD) are related by the mean-square amplitudes (order parameters) and relaxation rates (correlation times) of lipid acyl chain motions. We performed all-atom MD simulations of liquid-crystalline bilayers that allow direct comparison with carbon-hydrogen (CH) bond relaxations measured with NMR spectroscopy. Previous computational and theoretical approaches have assumed isotropic relaxation, which yields inaccurate description of lipid chain dynamics and incorrect data interpretation. Instead, the new framework includes a fixed bilayer normal (director axis) and restricted anisotropic motion of the CH bonds in accord with their segmental order parameters, enabling robust validation of lipid force fields. Simulated spectral densities of thermally excited CH bond fluctuations exhibited well-defined spin-lattice (Zeeman) relaxations analogous to those in NMR measurements. Their frequency signature could be fit to a simple power-law function, indicative of nematic-like collective dynamics. Moreover, calculated relaxation rates scaled as the squared order parameters yielding an apparent K C modulus for bilayer bending. Our results show a strong correlation with K C values obtained from solid-state NMR studies of bilayers without and with cholesterol as validated by neutron spin-echo measurements of membrane elasticity. The simulations uncover a critical role of interleaflet coupling in membrane mechanics and thus provide important insights into molecular sites of emerging elastic properties within lipid bilayers.

59 BASIC BIOLOGICAL SCIENCES↗
DOE OSTI2016

The distant outer gas arm between l = 35° and l = 45°

The Galactic plane has been mapped from l = 34.°75 to 45.°25 and b = −5.°25 to 5.°25 in the CO (J = 1–0) emission with the 13.7 m telescope of the Purple Mountain Observatory. The unbiased survey covers a large area of 110 square degrees sampled every 30″ with a velocity resolution of ∼0.2 km s{sup −1}. In this paper, we present the result of an unbiased CO survey of this longitude and latitude range in the velocity range from −60 to −10 km s{sup −1}. Over 500 molecular clouds (MCs) are picked out from the {sup 12}CO (J = 1–0) emission, and 131 of these MCs are associated with {sup 13}CO emission. The distant MCs, which lie beyond the solar circle and are mostly concentrated in the Galactic plane, trace the large-scale molecular gas structure over 10 degrees of Galactic azimuth. We find that the distribution of the distant MCs can be well fitted by a Gaussian function with a full width at half maximum (FWHM) of 0.°7 with the Galactic latitude. We suggest that the CO emission of the segment is from the Outer Arm. The physical mid-plane traced by the Outer Arm seems to be slightly displaced from the IAU-defined plane on a large scale, which could be explained by the warped plane at large Galactocentric distances of ≳10 kpc and the apparent tilted mid-plane to the projected IAU-defined plane caused by the Sun’s z-height above the disk for distances near and within the Solar circle. After removing the effect of the warp and tilted structure, the scale height of the MCs in the Outer Arm is about 0.°6 or 160 pc at a heliocentric distance of 15 kpc. If the inner plane of our Galaxy is flat, we can derive an upper limit of the Sun’s offset of ∼17.1 pc above the physical mid-plane of the Milky Way. We also discuss the correlations between the physical parameters of the distant MCs, which is quite consistent with the result of other studies of this parameter.

79 ASTRONOMY AND ASTROPHYSICS↗
NASA NTRS1946

Cylinder-temperature correlation of a single-cylinder liquid-cooled engine

An analysis based on nonboiling forced-convection heat-transfer theory is made of the cooling processes in liquid-cooled engine cylinders. Semiempirical equations that relate the average head and barrel temperatures with the primary engine and coolant parameters are derived. A correlation method based on these equations is applied to data obtained from previously reported investigations, which were conducted over large ranges of engine and coolant conditions with two liquid-cooled cylinders using water and various aqueous ethylene glycol solutions as coolants. Upon evaluation of empirical factors, an equation for the cylinder-head temperature as a function of the engine operating conditions and the flow rate, temperature, and physical properties of the coolants is obtained, which represents the data with good accuracy.

Pinkel, Benjamin↗
NASA NTRS1979

The prediction of AE, ap, and Dst at time lags between 0 and 30 hours

The magnetic activity indexes AE, ap, and Dst are correlated with approximately 35,000 hours of interplanetary plasma and magnetic field measurements acquired near the Earth (assembled by NASA/NSSDC into a composite data sat). Lag times between the indexes and solar wind parameters ranged from 0 to 30 hours. Correlations at lags less than 6 hours yield results in agreement with previous studies. At greater lags, the correlation coefficients between the solar wind parameters and AE and ap approach these parameters' autocorrelation (persistence) values. For Dst the correlation with solar wind parameters is lower than that with AE and ap in the 3 to 4 hour lag range whereas the autocorrelation of Dst is significantly higher over the entire 0 to 30 hour lag range. The implications of these differences between AE, ap, and Dst are discussed in terms of persistence of solar wind structure.

Smart, D. F.↗
NASA NTRS2010

The Influence of Friction Stir Weld Tool Form and Welding Parameters on Weld Structure and Properties: Nugget Bulge in Self-Reacting Friction Stir Welds

Although friction stir welding (FSW) was patented in 1991, process development has been based upon trial and error and the literature still exhibits little understanding of the mechanisms determining weld structure and properties. New concepts emerging from a better understanding of these mechanisms enhance the ability of FSW engineers to think about the FSW process in new ways, inevitably leading to advances in the technology. A kinematic approach in which the FSW flow process is decomposed into several simple flow components has been found to explain the basic structural features of FSW welds and to relate them to tool geometry and process parameters. Using this modelling approach, this study reports on a correlation between the features of the weld nugget, process parameters, weld tool geometry, and weld strength. This correlation presents a way to select process parameters for a given tool geometry so as to optimize weld strength. It also provides clues that may ultimately explain why the weld strength varies within the sample population.

Schneider, Judy↗
DOE OSTI2019

Sequential Deposition of Organic Films with Eco‐Compatible Solvents Improves Performance and Enables Over 12%‐Efficiency Nonfullerene Solar Cells

Abstract Casting of a donor:acceptor bulk‐heterojunction structure from a single ink has been the predominant fabrication method of organic photovoltaics (OPVs). Despite the success of such bulk heterojunctions, the task ofcontrolling the microstructure in a single casting process has been arduous and alternative approaches are desired. To achieve OPVs with a desirable microstructure, a facile and eco‐compatible sequential deposition approach is demonstrated for polymer/small‐molecule pairs. Using a nominally amorphous polymer as the model material, the profound influence of casting solvent is shown on the molecular ordering of the film, and thus the device performance and mesoscale morphology of sequentially deposited OPVs can be tuned. Static and in situ X‐ray scattering indicate that applying (R)‐(+)‐limonene is able to greatly promote the molecular order of weakly crystalline polymers and form the largest domain spacing exclusively, which correlates well with the best efficiency of 12.5% in sequentially deposited devices. The sequentially cast device generally outperforms its control device based on traditional single‐ink bulk‐heterojunction structure. More crucially, a simple polymer:solvent interaction parameter χ is positively correlated with domain spacing in these sequentially deposited devices. These findings shed light on innovative approaches to rationally create environmentally friendly and highly efficient electronics.

Ye, Long↗