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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 1,153 records · Page 64
All sourcesNASA NTRSDOE OSTI
DOE OSTI2025

Revealing the Origin and Nature of the Buried Metal‐Substrate Interface Layer in Ta/Sapphire Superconducting Films

Abstract Despite constituting a smaller fraction of the qubit's electromagnetic mode, surfaces and interfaces can exert significant influence as sources of high‐loss tangents, which brings forward the need to reveal properties of these extended defects and identify routes to their control. Here, we examine the structure and composition of the metal‐substrate interfacial layer that exists in Ta/sapphire‐based superconducting films. Synchrotron‐based X‐ray reflectivity measurements of Ta films, commonly used in these qubits, reveal an unexplored interface layer at the metal‐substrate interface. Scanning transmission electron microscopy and core‐level electron energy loss spectroscopy identified an intermixing layer (≈0.65 ± 0.05 nm) at the metal‐substrate interface containing Al, O, and Ta atoms. Density functional theory modeling reveals that the structure and properties of the Ta/sapphire heterojunctions are determined by the oxygen content on the sapphire surface prior to Ta deposition for two atomic terminations of sapphire. Using a multimodal approach, we gained deeper insights into the interface layer between the metal and substrate, which suggests that the orientation of deposited Ta films depend on the surface termination of sapphire. The observed elemental intermixing at the metal‐substrate interface influences the thermodynamic stability and electronic behavior of the film, which may also affect qubit performance.

36 MATERIALS SCIENCE↗
DOE OSTI2024

Transferable Hirshfeld atom model for rapid evaluation of aspherical atomic form factors

Form factors based on aspherical models of atomic electron density have brought great improvement in the accuracies of hydrogen atom parameters derived from X-ray crystal structure refinement. Today, two main groups of such models are available, the banks of transferable atomic densities parametrized using the Hansen–Coppens multipole model which allows for rapid evaluation of atomic form factors and Hirshfeld atom refinement (HAR)-related methods which are usually more accurate but also slower. In this work, a model that combines the ideas utilized in the two approaches is tested. It uses atomic electron densities based on Hirshfeld partitions of electron densities, which are precalculated and stored in a databank. This model was also applied during the refinement of the structures of five small molecules. A comparison of the resulting hydrogen atom parameters with those derived from neutron diffraction data indicates that they are more accurate than those obtained with the Hansen–Coppens based databank, and only slightly less accurate than those obtained with a version of HAR that neglects the crystal environment. The advantage of using HAR becomes more noticeable when the effects of the environment are included. To speed up calculations, atomic densities were represented by multipole expansion with spherical harmonics up to l = 7, which used numerical radial functions (a different approach to that applied in the Hansen–Coppens model). Calculations of atomic form factors for the small protein crambin (at 0.73 Å resolution) took only 68 s using 12 CPU cores.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2026

When Do Band Gap Calculations Agree with Experiments in Monolayer-Protected Cu 14 and Au 20 Atomically Precise Nanoclusters? A (TD)-DFT Comparison of HOMO–LUMO, Fundamental, Optical, and Electrochemical Energy Gaps

In view of the tremendous progress in atomically precise metal nanoclusters where electrochemical and optical energetics are routinely supported by computations to establish structure−function correlations, we explore the relationship between different protocols for measuring and computing band gaps of two distinct organic ligand-protected nanoclusters: [Cu 14 H 10 (MBN) 3 (PPh 3 ) 8 ] + and Au 20 (TBBT) 16 . Through UV/visible spectroscopy and differential pulse voltammetry, we measure optical and electrochemical band gaps in those systems. We then compare these experimentally determined gaps to HOMO−LUMO gaps, fundamental gaps, vertical excitation energies, and E o ox − E o red potentials computed using different density functional theory (DFT) or time-dependent DFT (TDDFT) methods. Specifically, in both copper and gold nanoclusters, we test the effect of truncating inert ligands from the model and compare density functionals with varying degrees of Hartree−Fock (HF) exchange from 0 to 50%, range-separated hybrids with a varying long-range tuning parameter, different correlation functionals, basis sets, and (equilibrium and nonequilibrium) continuum solvation models. Despite having different frontier orbital characters (the copper nanocluster has a metal-to-ligand charge transfer character while the gold nanocluster has metal-centered frontier orbitals), both nanoclusters display a similar sensitivity of the HOMO−LUMO gap to the HF exchange that is partially mitigated when computing the fundamental, optical, and electrochemical gaps. Other factors, such as the nature of the correlation functional, basis set, and geometry relaxation, have a considerably smaller effect on computed band gaps in these systems. Overall, this work provides guidelines for factors of varied importance for correlating computed and experimental band gap values.

Chemical calculations↗
DOE OSTI2024

Statistical analysis of magnetic divertor configuration influence on H-mode transitions

DIII-D plasmas are compared for two upper divertor configurations: with the outer strike point on the small angle slot (SAS) divertor target and with the outer strike point on the horizontal divertor target (HT). Scanning the vertical distance between the magnetic null point and the divertor target over a range 0.10–0.16 m is shown to increase the threshold power, $P_\mathrm{th}$, and edge plasma power, $P_\mathrm{Loss},$ for the low-to-high confinement (L–H) and H–L transitions respectively, by up to a factor of 1.4. The X-point height scans were performed at three L-mode core plasma line average electron densities, $\bar{n}_\mathrm{e} = $ 1.2, 2.2 and 3.6 $\times 10^{19}\,\mathrm{m}^{-3}$, to investigate the density dependence of divertor magnetic configuration influence on $P_\mathrm{th}$. The X-point height, $Z_\textrm{x-pt}$, was further extended across the range 0.16–0.22 m with the more open HT divertor configuration, for which a clear decrease in $P_\mathrm{th}$ with increasing $Z_\textrm{x-pt}$ is observed. The dependence of $P_\textrm{th}$ on divertor magnetic geometry is further investigated using a time-dependent probability density function (PDF) model and information geometry to elucidate the roles played by pedestal plasma turbulence and perpendicular velocity flows. The degree of stochasticity of the plasma turbulence is observed to be sensitive to the plasma heating rate. The calculated square of the information rate shows changes in the relative density fluctuations and perpendicular velocity PDFs begin 2–5 ms prior to the L–H transition for three plasmas; providing a crucial measurement of the dynamic timescale of external transport barrier formation. Additionally, both information length and rate provide potential predictors of the L–H transition for these plasmas.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2018

A computational thrombus formation model: application to an idealized two-dimensional aneurysm treated with bare metal coils

Cardiovascular implantable devices alter the biofluid dynamics and biochemistry of the blood in which they are placed. These perturbations can lead to thrombus formation which may or may not be desired, depending on the application. In this work, a computational model is developed that couples biofluid dynamics and biochemistry to predict the clotting response of blood to such devices. The model consists of 28 advection–diffusion–reaction partial differential equations to track proteins in the blood involved in clotting and utilizes boundary flux terms to model the initiation of the intrinsic clotting pathway at thrombogenic device surfaces. We use this model to simulate the transient clot growth within a 2D idealized bifurcation aneurysm filled with various distributions of bare metal coils with similar packing densities. The clot model predicts initial clot formation to occur in areas along coil surfaces where flow is minimal and where time-averaged shear rates are the smallest. Among the six coil-filled aneurysm cases simulated, maximum thrombus occlusion ranged between 80.8 and 92.2% of the post-treatment aneurysm volume and was achieved 325–450 s after treatment. Finally, with further refinement and validation, the computational clotting model will be a valuable engineering tool for evaluating and comparing the relative performance of cardiovascular implantable devices.

60 APPLIED LIFE SCIENCES↗
DOE OSTI2018

Accumulation of sorbitol in the sciatic nerve modulates circadian properties of diabetes-induced neuropathic pain hypersensitivity in a diabetic mouse model

Highlights: • K{sub d} values of Se(IV) sorption on Grimsel granodiorite and main minerals. • Relationship between K{sub d} values and SSA. • Surface complexation modelling of Se(IV) on biotite. • Sorption site density calculated by molecular modelling. The intensity of pain in diabetic neuropathy varies in a circadian time-dependent manner. It is well known that diabetes has two distinct types, which are differentiated based on the cause of the disease. Previous studies have yet to compare the circadian properties of the pain intensity of diabetic neuropathy between type I and type II diabetes. In this study, we demonstrated that the pain intensity of diabetic peripheral neuropathy in a db/db mouse model of type II diabetes showed a significant diurnal oscillation, but such time-dependent oscillation was not detected in a streptozotocin (STZ)-induced type I diabetic mouse model. The polyol pathway-induced accumulation of sorbitol in peripheral nerve cells suppresses Na{sup +}/K{sup +}-ATPase activity, which is associated with the intensity of pain in diabetic neuropathy. In db/db mice, this accumulation of sorbitol in peripheral nerve cells showed significant diurnal oscillation. In addition, pain intensity and Na{sup +}/K{sup +}-ATPase activity were decreased at the peak time of sorbitol accumulation in these mice. Although STZ-induced diabetic mice also showed sorbitol accumulation and Na{sup +}/K{sup +}-ATPase dysfunction, these measures did not oscillate in a time-dependent manner. These findings reveal differences in the circadian properties of pain hypersensitivity in mouse models of type I and type II diabetes, and also provide ideas for developing novel approaches to the management of diabetic neuropathy.

60 APPLIED LIFE SCIENCES↗
DOE OSTI2017

Modelling Neutron-induced Reactions on 232–237 U from 10 keV up to 30 MeV

Comprehensive calculations of cross sections for neutron-induced reactions on 232–237 U targets are performed in this paper in the 10 keV–30 MeV incident energy range with the code EMPIRE–3.2 Malta. The advanced modelling and consistent calculation scheme are aimed at improving our knowledge of the neutron scattering and emission cross sections, and to assess the consistency of available evaluated libraries for light uranium isotopes. The reaction model considers a dispersive optical potential (RIPL 2408) that couples from five (even targets) to nine (odd targets) levels of the ground-state rotational band, and a triple-humped fission barrier with absorption in the wells described within the optical model for fission. A modified Lorentzian model (MLO) of the radiative strength function and Enhanced Generalized Superfluid Model nuclear level densities are used in Hauser-Feschbach calculations of the compound-nuclear decay that include width fluctuation corrections. The starting values for the model parameters are retrieved from RIPL. Excellent agreement with available experimental data for neutron emission and fission is achieved, giving confidence that the quantities for which there is no experimental information are also accurately predicted. Finally, deficiencies in existing evaluated libraries are highlighted.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗
DOE OSTI2021

Peierls transition, ferroelectricity, and spin-singlet formation in monolayer VOI 2

Using ab initio density functional theory and single-orbital Hubbard model calculations via the density matrix renormalization group method, we systematically studied the monolayer VOI 2 with a 3d 1 electronic configuration. Our phonon calculations indicate that the orthorhombic Pmm2 FE-II phase is the most likely ground state, involving a ferroelectric (FE) distortion along the a axis and V-V dimerization along the b axis. Specifically, the “pseudo Jahn-Teller” effect caused by the coupling between empty V (d xz/yz and d 3z 2 -r 2 ) and O 2p states is proposed as the mechanism that stabilizes the FE distortion from the paraelectric phase. Moreover, the half-filled metallic d xy band displays a Peierls instability along the b axis, inducing a V-V dimerization. Additionally, we found very short-range antiferromagnetic coupling along the V-V chain due to the formation of nearly decoupled spin singlets in the ground state.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2017

Bond patterns and charge-order amplitude in quarter-filled charge-transfer solids

Most quasi-one-dimensional (quasi-1D) quarter-filled organic charge-transfer solids (CTS) with insulating ground states have two thermodynamic transitions: a high-temperature metal-insulator transition followed by a low-temperature magnetic transition. This sequence of transitions can be understood within the 1D Peierls-extended Hubbard (PEH) model. However, in some quasi-1D CTS both transitions occur simultaneously in a direct metal to spin-gapped insulator transition. In this second class of materials the organic stack bond distortion pattern does not follow the pattern of a second dimerization of a dimer lattice. These materials also display charge ordering of a large amplitude below the transition. Using quantum Monte Carlo methods we show that the same PEH model can be used to understand both classes of materials, however, within different parameter regions. We discuss the relevance of our work to experiments on several quarter-filled conductors, focusing in particular on the materials (EDO-TTF) 2 X and (DMEDO-TTF) 2 X.

36 MATERIALS SCIENCE↗
DOE OSTI2019

Block excitonic condensate at n = 3.5 in a spin-orbit coupled t 2 g multiorbital Hubbard model

Theoretical studies recently predicted the condensation of spin-orbit excitons at momentum $q={\pi}$ in ${t}_{2g}^{4}$ spin-orbit coupled three-orbital Hubbard models at electronic density $n=4$. In parallel, experiments involving iridates with noninteger valence states for the Ir ions are starting to attract considerable attention. Using the density matrix renormalization group technique we present evidence for the existence of an excitonic condensate at $n=3.5$ in a one-dimensional Hubbard model with a degenerate ${t}_{2g}$ sector, when in the presence of spin-orbit coupling. At intermediate Hubbard $U$ and spin-orbit ${\lambda}$ couplings, we found an excitonic condensate at the unexpected momentum $q={\pi}/2$ involving ${j}_{\mathrm{eff}}=3/2,m=\pm{}1/2$, and ${j}_{\mathrm{eff}}=1/2,m=\pm{}1/2$ bands in the triplet channel, coexisting with an also unexpected block magnetic order. We also present the entire ${\lambda}$ vs $U$ phase diagram, at a fixed and robust Hund coupling. Interestingly, this new “block excitonic phase” is present even at large values of ${\lambda}$, unlike the $n=4$ excitonic phase discussed before. Our computational study helps to understand and predict the possible magnetic phases of materials with ${d}^{3.5}$ valence and robust spin-orbit coupling.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2024

A hybrid-kinetic simulation tool for non-thermal warm x-ray z-pinch sources, with gas-puff and wire array exemplars

Increasing the fluence of z-pinch x-ray radiation sources above ∼ 10 keV has been a long-standing goal for scientists at Sandia National Laboratories’ Z Machine. Optimizing sources for non-thermal “cold Kα” emission in higher atomic-number materials appears to be a promising path to increase warm x-ray yield. However, this emission is generated by supra-thermal electrons, which are not treated in the magnetohydrodynamic (MHD) codes that are typically used in z-pinch source development. MHD codes do not allow for charge separation or space-charge-generated electric fields, and constrain particle kinematics to Maxwellian distributions. The kinetic codes which do accommodate discrete, non-thermal energy distributions are computationally prohibitive when modeling plasmas near solid density and when modeling/tracking higher ionization states. Thus, modeling non-thermal z-pinch sources requires a new simulation tool. In this report, we present a new hybrid modeling capability that uses the fast features of MHD-type particles to the greatest extent possible, then transitions to the slower but more complete kinetic particle treatment to correctly capture the particle energy spectra that generate non-thermal emission. This capability is founded on the fully-relativistic particle-in-cell code Chicago, which already includes fluid particle treatments. The governing equations and hybrid methodology presented here are applied in simulations of an argon gas-puff and a molybdenum wire-array to provide preliminary code validation. The argon simulation is compared to measured implosion times and yields from Jones et al., Phys. Plasmas 22, 020706 (2015). The simulated x-ray yield is within 25% of measurements and the implosion times agree within a few percent. The molybdenum wire array simulation captures the implosion timing reported in Hansen et al., Phys. Plasmas 21, 031202 (2014), but work is needed to verify the available EOS table. These exemplar simulations represents the type of non-thermal sources that will be developed using the hybrid code capability going forward.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2024

Anomaly Detection in Connected and Autonomous Vehicle Trajectories Using LSTM Autoencoder and Gaussian Mixture Model

Connected and Autonomous Vehicles (CAVs) technology has the potential to transform the transportation system. Although these new technologies have many advantages, the implementation raises significant concerns regarding safety, security, and privacy. Anomalies in sensor data caused by errors or cyberattacks can cause severe accidents. To address the issue, this study proposed an innovative anomaly detection algorithm, namely the LSTM Autoencoder with Gaussian Mixture Model (LAGMM). This model supports anomalous CAV trajectory detection in the real-time leveraging communication capabilities of CAV sensors. The LSTM Autoencoder is applied to generate low-rank representations and reconstruct errors for each input data point, while the Gaussian Mixture Model (GMM) is employed for its strength in density estimation. The proposed model was jointly optimized for the LSTM Autoencoder and GMM simultaneously. The study utilizes realistic CAV data from a platooning experiment conducted for Cooperative Automated Research Mobility Applications (CARMAs). The experiment findings indicate that the proposed LAGMM approach enhances detection accuracy by 3% and precision by 6.4% compared to the existing state-of-the-art methods, suggesting a significant improvement in the field.

33 ADVANCED PROPULSION SYSTEMS↗
DOE OSTI2016

NH{sub 3}(3,3) AND CH{sub 3}OH NEAR SUPERNOVA REMNANTS: GBT AND VLA OBSERVATIONS

We report on Green Bank Telescope 23.87 GHz NH{sub 3}(3,3) emission observations in five supernova remnants (SNRs) interacting with molecular clouds (G1.4−0.1, IC 443, W44, W51C, and G5.7−0.0). The observations show a clumpy gas density distribution, and in most cases the narrow line widths of ∼3–4 km s{sup −1} are suggestive of maser emission. Very Large Array observations reveal 36 and/or 44 GHz CH{sub 3}OH maser emission in a majority (72%) of the NH{sub 3} peak positions toward three of these SNRs. This good positional correlation is in agreement with the high densities required for the excitation of each line. Through these observations we have shown that CH{sub 3}OH and NH{sub 3} maser emission can be used as indicators of high-density clumps of gas shocked by SNRs, and provide density estimates thereof. Modeling of the optical depth of the NH{sub 3}(3,3) emission is compared to that of CH{sub 3}OH, constraining the densities of the clumps to a typical density of the order of 10{sup 5} cm{sup −3} for cospatial masers. Regions of gas with this density are found to exist in the post-shocked gas quite close to the SNR shock front, and may be associated with sites where cosmic rays produce gamma-ray emission via neutral pion decay.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2017

Accurate Empirical Radii and Masses of Planets and Their Host Stars with Gaia Parallaxes

We present empirical measurements of the radii of 116 stars that host transiting planets. These radii are determined using only direct observables—the bolometric flux at Earth, the effective temperature, and the parallax provided by the Gaia first data release—and thus are virtually model independent, with extinction being the only free parameter. We also determine each star’s mass using our newly determined radius and the stellar density, a virtually model independent quantity itself from previously published transit analyses. These stellar radii and masses are in turn used to redetermine the transiting-planet radii and masses, again using only direct observables. The median uncertainties on the stellar radii and masses are 8% and 30%, respectively, and the resulting uncertainties on the planet radii and masses are 9% and 22%, respectively. These accuracies are generally larger than previously published model-dependent precisions of 5% and 6% on the planet radii and masses, respectively, but the newly determined values are purely empirical. We additionally report radii for 242 stars hosting radial-velocity (non-transiting) planets, with a median achieved accuracy of ≈2%. Using our empirical stellar masses we verify that the majority of putative “retired A stars” in the sample are indeed more massive than ∼1.2 M{sub ⊙}. Most importantly, the bolometric fluxes and angular radii reported here for a total of 498 planet host stars—with median accuracies of 1.7% and 1.8%, respectively—serve as a fundamental data set to permit the re-determination of transiting-planet radii and masses with the Gaia second data release to ≈3% and ≈5% accuracy, better than currently published precisions, and determined in an entirely empirical fashion.

79 ASTRONOMY AND ASTROPHYSICS↗
NASA NTRS1976

Sonic environment of aircraft structure immersed in a supersonic jet flow stream

Test methods for determining the sonic environment of aircraft structure that is immersed in the flow stream of a high velocity jet or that is subjected to the noise field surrounding the jet, were investigated. Sonic environment test data measured on a SCAT 15-F model in the flow field of Mach 1.5 and 2.5 jets were processed. Narrow band, lateral cross correlation and noise contour plots are presented. Data acquisition and reduction methods are depicted. A computer program for scaling the model data is given that accounts for model size, jet velocity, transducer size, and jet density. Comparisons of scaled model data and full size aircraft data are made for the L-1011, S-3A, and a V/STOL lower surface blowing concept. Sonic environment predictions are made for an engine-over-the-wing SST configuration.

Guinn, W. A.↗
NASA NTRS1983

Atmospheric attenuation for correlated satellite communication ground sites

Link margin estimates are calculated for 30/20 GHz satellite communication systems employing closely-spaced (4 to 100 km) 'dual diversity' switched ground sites. The link margin estimates are based on a new analysis in which the bivariate rain attenuation density function for two correlated ground sites is modelled by an exponential density function. The results of the exponential density function analysis enable derivation of a direct relation between rain margin estimates and probability of exceedance (link availability). Margins typically in the range 2 to 12 dB are calculated for various ground site separations and summarized for seven city locations and five satellite orbit positions over the U.S. The results can be easily extended to other EHF satellite frequencies and other locations.

Christopher, P.↗
NASA NTRS1985

Images of the earth's aurora and geocorona from the Dynamics Explorer mission

Several series of auroral and geocoronal images from th Dynamics Explorer Mission are presented and analyzed. It is found that the motion of the transpolar arc of a theta aurora is correlated with the y-component of the IMF; the arc motion is in the general direction of the y-component. In addition, a sequence of global images of a small auroral substorm shows the initial development of intense luminosities in a relatively small spatial region or 'bright spot' in the premidnight sector of the auroral oval and a subsequent appearance of an expanding area of lesser intensities at low latitudes and contiguous to the midnight boundary of the bright spot. Finally, a series of images of the geocorona in scattered solar Ly-alpha emissions is used to obtain a best-fit spherical model of atomic hydrogen densities in the earth's exosphere; a Chamberlain model provides an adequate fit to radial distances of 4.5 earth-radii, beyond which an exponential fit is used. The geocoronal tail is detected as an asymmetric increase in scattered Ly-alpha intensities in the antisolar direction.

Frank, L. A.↗