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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 613 records · Page 34
All sourcesNASA NTRSDOE OSTI
DOE OSTI2021

Association‐based activity coefficient model for electrolyte solutions

Abstract This work presents an association‐based activity coefficient model that explicitly considers the solution nonideality due to associations among ions and solvent species. Built upon the electrolyte nonrandom two‐liquid (eNRTL) model, the model greatly improves the accuracy of eNRTL model for strongly associating electrolyte solutions due to presence of ionic species with high surface charge density. The model successfully correlates mean ionic activity coefficients of 46 aqueous single‐salt systems from 10 cations and 5 anions at 298.15 K up to their solubility limits. With the ion‐specific association parameters identified, the model accurately predicts activity and osmotic coefficients for aqueous mixed‐salt systems at 298.15 K. The temperature dependence of the model results has also been examined at 273–373 K. With superior accuracy over a wide range of concentration and temperature, the model represents a major advancement over eNRTL model and has a great potential to be a next‐generation model for electrolyte solutions.

Lin, Yu‐Jeng↗
DOE OSTI2019

First systematic study of L-shell opacity at stellar interior temperatures

The first systematic study of opacity dependence on atomic number at stellar interior temperatures is used to evaluate discrepancies between measured and modeled iron opacity [J. E. Bailey et al., Nature (London) 517, 56 (2015)]. High-temperature ( > 180 eV) chromium and nickel opacities are measured with ± 6-10% uncertainty, using the same methods employed in the previous iron experiments. The 10%-20% experiment reproducibility demonstrates experiment reliability. The overall model-data disagreements are smaller than for iron. However, the systematic study reveals shortcomings in models for density effects, excited states, and open L-shell configurations. The 30%-45% underestimate in the modeled quasicontinuum opacity at short wavelengths was observed only from iron and only at temperature above 180 eV. Thus, either opacity theories are missing physics that has nonmonotonic dependence on the number of bound electrons or there is an experimental flaw unique to the iron measurement at temperatures above 180 eV.

74 ATOMIC AND MOLECULAR PHYSICS↗
NASA NTRS1973

Observations of the He II 304-A radiation in the night sky.

The intensity and spatial variations of the He II 304-A radiation in the night sky were measured to an altitude of 264 km from a sounding rocket launched from Thumba, India, on Mar. 10, 1970. The data obtained are presented in the form of an all-sky map and are compared with theoretical predictions. The data are not consistent either with diffusive equilibrium models of exospheric helium or with plausible models of helium in the interplanetary medium. The data can be fit with a constant-density plasmasphere model bounded at the magnetic shell L = 4 in combination with a tenuous gas of helium ions in the plasma sheet. Numerical results obtained with this model are compared with in situ satellite observations.

Paresce, F.↗
NASA NTRS2004

Modeling Images of Natural 3D Surfaces: Overview and Potential Applications

Generative models of natural images have long been used in computer vision. However, since they only describe the of 2D scenes, they fail to capture all the properties of the underlying 3D world. Even though such models are sufficient for many vision tasks a 3D scene model is when it comes to inferring a 3D object or its characteristics. In this paper, we present such a generative model, incorporating both a multiscale surface prior model for surface geometry and reflectance, and an image formation process model based on realistic rendering, the computation of the posterior model parameter densities, and on the critical aspects of the rendering. We also how to efficiently invert the model within a Bayesian framework. We present a few potential applications, such as asteroid modeling and Planetary topography recovery, illustrated by promising results on real images.

Jalobeanu, Andre↗
NASA NTRS2019

Microarcsecond VLBI Pulsar Astrometry with PSRπ II. Parallax Distances for 57 Pulsars

We present the results of PSRπ, a large astrometric project targeting radio pulsars using the Very Long Baseline Array (VLBA). From our astrometric database of 60 pulsars, we have obtained parallax-based distance measurements for all but 3, with a parallax precision that is typically ∼45 μas and approaches 10 μas in the best cases. Our full sample doubles the number of radio pulsars with a reliable (≳5σ) model-independent distance constraint. Importantly, many of the newly measured pulsars are well outside the solar neighborhood, and so PSRπ brings a near-tenfold increase in the number of pulsars with a reliable model-independent distance at d > 2 kpc. Our results show that both widely used Galactic electron density distribution models contain significant shortcomings, particularly at high Galactic latitudes. When comparing our results to pulsar timing, two of the four millisecond pulsars in our sample exhibit significant discrepancies in their proper motion estimates. With additional VLBI observations that extend our sample and improve the absolute positional accuracy of our reference sources, we will be able to additionally compare pulsar absolute reference positions between VLBI and timing, which will provide a much more sensitive test of the correctness of the solar system ephemerides used for pulsar timing. Finally, we use our large sample to estimate the typical accuracy attainable for differential VLBA astrometry of pulsars, showing that for sufficiently bright targets observed eight times over 18 months, a parallax uncertainty of 4 μas per arcminute of separation between the pulsar and calibrator can be expected.

A. T. Deller↗
NASA NTRS2023

Reflection and Timing Study of the Transient Black Hole X-Ray Binary MAXI J1803-298 with NuSTAR

The transient black hole X-ray binary MAXI J1803−298 was discovered on 2021 May 1, as it went into outburst from a quiescent state. As the source rose in flux it showed periodic absorption dips and fit the timing and spectral characteristics of a hard-state accreting black hole. We report on the results of a Target-of-Opportunity observation with NuSTAR obtained near the peak outburst flux beginning on 2021 May 13, after the source had transitioned into an intermediate state. MAXI J1803−298 is variable across the observation, which we investigate by extracting spectral and timing products separately for different levels of flux throughout the observation. Our timing analysis reveals two distinct potential quasiperiodic oscillations (QPOs) which are not harmonically related at 5.4 ± 0.2 Hz and 9.4 ± 0.3 Hz, present only during periods of lower flux. With clear relativistic reflection signatures detected in the source spectrum, we applied several different reflection models to the spectra of MAXI J1803−298. Here we report our results, utilizing high-density reflection models to constrain the disk geometry, and assess changes in the spectrum dependent on the source flux. With a standard broken power-law emissivity, we find a near-maximal spin for the black hole, and we are able to constrain the inclination of the accretion disk at 75° ± 2°, which is expected for a source that has shown periodic absorption dips. We also significantly detect a narrow absorption feature at 6.91 ± 0.06 keV with an equivalent width between 4 and 9 eV, which we interpret as the signature of a disk wind.

Benjamin M. Coughenour↗
DOE OSTI2024

Cryo2StructData: A Large Labeled Cryo-EM Density Map Dataset for AI-based Modeling of Protein Structures

The advent of single-particle cryo-electron microscopy (cryo-EM) has brought forth a new era of structural biology, enabling the routine determination of large biological molecules and their complexes at atomic resolution. The high-resolution structures of biological macromolecules and their complexes significantly expedite biomedical research and drug discovery. However, automatically and accurately building atomic models from high-resolution cryo-EM density maps is still time-consuming and challenging when template-based models are unavailable. Artificial intelligence (AI) methods such as deep learning trained on limited amount of labeled cryo-EM density maps generate inaccurate atomic models. To address this issue, we created a dataset called Cryo2StructData consisting of 7,600 preprocessed cryo-EM density maps whose voxels are labelled according to their corresponding known atomic structures for training and testing AI methods to build atomic models from cryo-EM density maps. Cryo2StructData is larger than existing, publicly available datasets for training AI methods to build atomic protein structures from cryo-EM density maps. We trained and tested deep learning models on Cryo2StructData to validate its quality showing that it is ready for being used to train and test AI methods for building atomic models.

59 BASIC BIOLOGICAL SCIENCES↗
NASA NTRS1980

Lateral density variations in elastic Earth models from an extended minimum energy approach

Kaula's minimum energy approach was extended to include the nonhydrostatic gravitational potential energy and the density perturbation field was obtained to degree and order eight. The depth profiles for the density perturbation show a stratification with density excesses and deficiencies alternating with depth. The addition of the gravitational potential energy in the minimization process does not change significantly the conclusions based on results for the minimum shear strain energy case, concerning the inability of the mantle to withstand the lateral loading elastically.

Sanchez, B. V.↗
NASA NTRS1926

Preliminary wing model tests in the variable density wind tunnel of the National Advisory Committee for Aeronautics

This report contains the results of a series of tests with three wing models. By changing the section of one of the models and painting the surface of another, the number of models tested was increased to five. The tests were made in order to obtain some general information on the air forces on wing sections at a high Reynolds number and in particular to make sure that the Reynolds number is really the important factor, and not other things like the roughness of the surface and the sharpness of the trailing edge. The few tests described in this report seem to indicate that the air forces at a high Reynolds number are not equivalent to respective air forces at a low Reynolds number (as in an ordinary atmospheric wind tunnel). The drag appears smaller at a high Reynolds number and the maximum lift is increased in some cases. The roughness of the surface and the sharpness of the trailing edge do not materially change the results, so that we feel confident that tests with systematic series of different wing sections will bring consistent results, important and highly useful to the designer.

Munk, Max M↗
NASA NTRS1990

A comparison of operationally determined atmospheric densities from satellite orbit solutions and the exospheric temperature from the Jacchia-Roberts model

Operational orbit determination by the Flight Dynamics Division at the Goddard Space Flight Center has yielded a data base of orbit solutions covering the onset of solar cycle 22. Solutions for nine satellites include an estimated drag adjustment parameter (rho sub 1) determined by the Goddard Trajectory Determination System (GTDS). The rho sub 1 is used to evaluate correlations between density variations and changes in the following: 10.7-centimeter wavelength solar flux (F sub 10.7), the geomagnetic index A sub p, and two exospheric temperatures (T sub c and T sub infinity) adapted from the Jacchia-Roberts atmospheric density model in GTDS. T sub c depends on the daily and 81-day centered mean F sub 10.7; T sub infinity depends on T sub c and the geomagnetic index K sub p values. The highest correlations are between density and T sub infinity. Correlations with T sub c and F sub 10.7 are lower by 9 and 10 percent, respectively. For most cases, correlations with A sub p are considerably lower; however, significant correlations with A sub p were found for some high-inclination, moderate-altitude orbits. Results from this analysis enhance the understanding of the drag model and the accommodation of atmospheric density variations in the operational orbit determination support. The degree of correlation demonstrates the sensitivity of the orbit determination process to drag variations and to the input parameters that characterize aspects of the atmospheric density model. To this extent, the degree of correlation provides a measure of performance for methods of selecting or modeling the thermospheric densities using the solar F sub 10.7 and geomagnetic data as input to the process.

Ward, D. T.↗
DOE OSTI2023

Møller–Plesset and Density-Fixed Adiabatic Connections for a Model Diatomic System at Different Correlation Regimes

In recent years, adiabatic connection (AC) interpolations developed within density functional theory (DFT) have been found to provide good performances in the calculation of interaction energies when used with Hartree–Fock (HF) ingredients. The physical and mathematical reasons for such unanticipated performance have been clarified, to some extent, by studying the strong-interaction limit of the Møller–Plesset (MP) AC. In this work, we calculate both the MP and the DFT AC integrand for the asymmetric Hubbard dimer, which allows for a systematic investigation of different correlation regimes by varying two simple parameters in the Hamiltonian: the external potential, Δv, and the interaction strength, U. Notably, we find that, while the DFT AC integrand appears to be convex in the full parameter space, the MP integrand may change curvature twice. Furthermore, we discuss different aspects of the second-order expansion of the correlation energy in each AC, and we demonstrate why the derivative of the λ-dependent density in the MP AC at λ = 0 (i.e., at the HF density) is zero in the model. Concerning the strong-interaction limit of both ACs in the Hubbard dimer setting, we show that the asymptotic value of the MP AC, W ∞ HF , is lower than (or equal to) its DFT analogue, W ∞ KS , if the two are compared at a given density, just like in real space. Furthermore, we also show that this is not always the case if the two quantities are compared at a given external potential.

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

High-Performance Solid-State Lithium-Ion Battery with Mixed 2D and 3D Electrodes

It is well established that the miniaturization of batteries has not kept pace with the miniaturization of electronics. Three-dimensional (3D) batteries, which were developed with the intent of improving microbattery performance, have had limited success because of fabrication challenges and material constraints. Solid-state, 3D batteries have been particularly susceptible to these shortcomings. In this paper we demonstrate that the incorporation of a high conductivity, solid electrolyte is the key to achieving a non-planar solid-state battery with high areal-capacity and high power-density. The model, 2.5D platform used in this study is a modification of the more typical 3D configuration in that it is comprised of a cathode array of pillars (3D) and a planar (2D) anode. This 2.5D geometry exploits the use of a high conductivity, ionogel electrolyte (10 -3 S cm -1 ) which interpenetrates the 3D electrode array. The 2.5D battery offers high areal energy densities from the post array while the high-conductivity, solid electrolyte enables high power densities (3.7 mWh cm -2 at 2.8 mW cm -2 ). Here, the reported solid-state 2.5D device exceeds the energy and power densities of any 3D solid-state system and the derived multiphysics model provides guidance for achieving significantly higher energy and power densities.

2.5D batteries↗
DOE OSTI2023

Enhancement of charge density wave correlations in a Holstein model with an anharmonic phonon potential

The Holstein Hamiltonian describes itinerant electrons whose site density couples to local phonon degrees of freedom. In the single-site limit, at half filling, the electron-phonon coupling results in a double-well structure for the lattice displacement, favoring empty or doubly occupied sites. In two dimensions and on a bipartite lattice in d ≥ 2, intersite hopping causes these doubly occupied and empty sites to alternate in a charge density wave (CDW) pattern when the temperature is lowered. Because a discrete symmetry is broken, this occurs in a conventional second-order transition at finite T cdw . In this paper, we investigate the effect of changing the phonon potential energy to one with an intrinsic double-well structure even in the absence of electron-phonon coupling. While this aids in the initial process of pair formation, the implications for subsequent CDW order are nontrivial. One expects that, when the electron-phonon coupling is too strong, the double wells become deep and the polaron mass gets large, an effect which reduces T cdw . Here, we show here the existence of regions of parameter space where the double-well potential, while aiding local pair formation, does so in a way which also substantially enhances long-range CDW order.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
NASA NTRS1976

The current sheet in Jupiter's magnetosphere

A theoretical model is presented for the plasma in the Jovian magnetosphere whose pressure is comparable to the corotational energy density. The model is consistent with a thin current sheet of half thickness equal to 1 or 2 Jupiter radii. The current sheet lies almost precisely in the magnetic equatorial plane and is not appreciably warped, as has been suggested previously. Warping would occur only if the plasma pressure were much less than the corotational energy density

Goertz, C. K.↗
DOE OSTI2022

An ab initio molecular dynamics investigation of the thermophysical properties of molten NaCl-MgCl 2

Molten salts have many applications in the nuclear and solar energy industries for thermal storage and heat transfer applications. However, there is a knowledge gap in molten salt thermophysical properties which hinders the technical readiness level of molten salt applications, especially in the nuclear industry. A common method of investigating new materials is through ab initio Molecular Dynamics (AIMD) simulations which is an effective tool to investigate structural and thermophysical properties at realistic temperatures. NaCl-MgCl 2 is an inexpensive salt that is a good candidate for use as a heat transfer medium in solar power applications or in the secondary loop of a nuclear reactor. In this article, the thermophysical properties of NaCl-MgCl 2 are computed via AIMD calculations to supplement the limited experimental studies in the literature. Here a wide range of compositions and temperatures for the pseudo-binary NaCl-MgCl 2 were used to calculate the density, heat capacity, compressibility, enthalpy of mixing, and volumetric thermal expansion coefficient. AIMD is shown to accurately model the densities of molten NaCl-MgCl 2 as there is good agreement with the available literature. This work observed a transition to a monotonic increase of the density with respect to MgCl 2 composition occurring above 1100 K. The heat capacity values increase uniformly with respect to concentration of MgCl 2 at a rate of 2.85 J/mol-K per 10 mol% of MgCl 2 . Select thermophysical properties are fit to a Redlich-Kister expansion for utilization in multiphysics simulations.

36 MATERIALS SCIENCE↗
DOE OSTI2017

CMB and matter power spectra with non-linear dark-sector interactions

An interaction between dark matter and dark energy, proportional to the product of their energy densities, results in a scaling behavior of the ratio of these densities with respect to the scale factor of the Robertson-Walker metric. This gives rise to a class of cosmological models which deviate from the standard model in an analytically tractable way. In particular, it becomes possible to quantify the role of potential dark-energy perturbations. We investigate the impact of this interaction on the structure formation process. Using the (modified) CAMB code we obtain the CMB spectrum as well as the linear matter power spectrum. It is shown that the strong degeneracy in the parameter space present in the background analysis is considerably reduced by considering Planck data. Our analysis is compatible with the ΛCDM model at the 2σ confidence level with a slightly preferred direction of the energy flow from dark matter to dark energy.

79 ASTRONOMY AND ASTROPHYSICS↗