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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 1,081 records · Page 60
All sourcesNASA NTRSDOE OSTI
NASA NTRS1974

Interpretation of columnar content measurements of the solar-wind turbulence

The temporal spectrum of measurements of the integrated electron columnar content between the earth and a distant source are considered. The relation between this spectrum and the three-dimensional wavenumber spectrum of the solar-wind density is derived under the assumption that the correlation scale is the smallest scale of interest. The specific case of round-trip measurements to a spacecraft is investigated for a power-law solar-wind density spectrum. The resulting spectrum has a power-law envelope one power less steep than the solar-wind density spectrum with several deep minima superposed.

Callahan, P. S.↗
NASA NTRS1985

Thermal infrared and nonthermal radio - Remarkable correlation in disks of galaxies

A tight, linear correlation is established between the far-infrared flux measured by IRAS and the nonthermal radio flux density (at 1.4 GHz) from disks of spiral galaxies. This correlation defines a ratio of infrared to radio fluxes that is characteristic of star formation activity. Galaxies with nuclear starbursts seem to follow the correlation. If the far-infrared is reradiated luminosity from young massive stars, then the supernova remnants alone account for less than 10 percent of the radio emission. These results indicate a close coupling between dust heating and cosmic-ray generation and confinement in a wide range of conditions.

Helou, G.↗
NASA NTRS1993

Synoptic observations of near surface processes of an insolated ice-dust body under space conditions: The case of KOSI 9 and 10

The recent experiments of the Comet Simulation Project, KOSI 9 and KOSI 10, for the first time yielded synoptic results of physically correlated phenomena near the surface of insolated porous ice dust mixtures (90% H2O, 10% olivine, 0.1% fine dispersed carbon, sample mean density 0.40 +/- 0.001 g/cm(sup 3)) under space conditions. Correlations were observed e.g. between (1) grain size of emitted dust and dust mantle formation; (2) surface avalanches and local surface temperature; and (3) lateral variations of the surface temperature and the thickness of the dust mantle at the end of the experiment. The dynamic surface processes and the observed structural parameters of the dust mantle and the emitted mineral residues are discussed in view of real comets.

Thiel, K.↗
NASA NTRS1994

Why galactic gamma-ray bursts might depend on environment: Blast waves around neutron stars

Although galactic models for gamma-ray bursts are hard to reconcile with the isotropy data, the issue is still sufficiently open that both options should be explored. The most likely 'triggers' for bursts in our Galaxy would be violent disturbances in the magnetospheres of neutron stars. Any event of this kind is likely to expel magnetic flux and plasma at relativistic speed. Such ejecta would be braked by the interstellar medium (ISM), and a gamma-ray flash may result from this interaction. The radiative efficiency, of this mechanism would depend on the density of the circumstellar ISM. Therefore, even if neutron stars were uniformly distributed in space (at least within 1-2 kpc of the Sun), the observed locations of bursts would correlate with regions of above-average ISM density.

Rees, Martin J.↗
DOE OSTI2024

Liquid-to-gas transfer of sodium in a liquid cathode glow discharge

Abstract Plasma-liquid interactions have been extensively studied with a focus on the transport of reactive species from the plasma to the liquid phase and their induced liquid phase chemistry and resulting applications. While solute transfer from the liquid to the gas phase in plasmas has been widely used in analytical chemistry, the underlying processes remain relatively unexplored. We report spatially and temporally resolved absolute density measurements of sodium in a plasma with a NaCl solution cathode using two-photon absorption laser induced fluorescence (TaLIF). The observed non-linear increase in sodium density with solution conductivity is shown to correlate with droplet generation as visualized by Mie scattering. The findings are explained by droplet generation by electrospray induced by Taylor cone formation as underpinning mechanism for the introduction of sodium in the plasma. An analytical sheath model combined with a scaling law shows an increase in electric field force with solution conductivity that is consistent with the observed non-linear increase in sodium density in the plasma with solution conductivity.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2021

Achieving performance portability in Gaussian basis set density functional theory on accelerator based architectures in NWChemEx

The numerical integration of the exchange–correlation (XC) potential is one of the primary computational bottlenecks in Gaussian basis set Kohn–Sham density functional theory (KS-DFT). To achieve optimal performance and accuracy, care must be taken in this numerical integration to preserve local sparsity as to allow for near linear weak scaling with system size. This leads to an integration scheme with several performance critical kernels which must be hand optimized for each architecture of interest. As the set of available accelerator hardware goes more diverse, a key challenge for developers of KS-DFT software is to maintain performance portability across a wide range of computational architectures. In this article, we examine a modular software design pattern which decouples the implementation details of performance critical kernels from the expression of high-level algorithmic workflows in a device-agnostic language such as C++; thus allowing for developers to target existing and emerging accelerator hardware within a single code base. We consider the efficacy of such a design pattern in the numerical integration of the XC potential by demonstrating its ability to achieve performance portability across a set of accelerator architectures which are representative of those on current and future U.S. Department of Energy Leadership Computing Facilities.

97 MATHEMATICS AND COMPUTING↗
NASA NTRS1993

What determines the morphological fractions in clusters of galaxies?

A reexamination of Dressler's (1980) sample of nearly 6000 galaxies in 55 clusters shows that the morphology-clustercentric radius relation is more fundamental than the morphology-local density relation. This conclusion is supported by improved correlations when the projected clustercentric radius is used as the independent parameter, and by a comparison of galaxies with the same normalized clustercentric radii by different values of the projected local density.

Whitmore, Bradley C.↗
DOE OSTI2022

Importance of imposing gauge invariance in time-dependent density functional theory calculations with meta-generalized gradient approximations

It has been known for more than a decade that the gauge variance of the kinetic energy density τ leads to additional terms in the magnetic orbital rotation Hessian used in linear-response time-dependent density functional theory (TDDFT), affecting excitation energies obtained with τ-dependent exchange–correlation functionals. While previous investigations found that a correction scheme based on the paramagnetic current density has a small effect on benchmark results, we report more pronounced effects here, in particular, for the popular M06-2X functional and for some other meta-generalized gradient approximations (mGGAs). In the first part of this communication, this is shown by a reassessment of a set of five Ni(II) complexes for which a previous benchmark study that did not impose gauge invariance has found surprisingly large errors for excitation energies obtained with M06-2X. These errors are more than halved by restoring gauge invariance. The variable importance of imposing gauge invariance for different mGGA-based functionals can be rationalized by the derivative of the mGGA exchange energy integrand with respect to τ. In the second part, a large set of valence excitations in small main-group molecules is analyzed. For M06-2X, several selected n → π* and π→π$^{*}_{⊥}$ excitations are heavily gauge-dependent with average changes of –0.17 and –0.28 eV, respectively, while π→π$^{*}_{∥}$ excitations are marginally affected (–0.04 eV). Similar patterns, but of the opposite signs, are found for SCAN0. Here, the results suggest that reevaluation of previous gauge variant TDDFT results based on M06-2X and other mGGA functionals is warranted.

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

Dependence of predicted bulk properties of hexagonal hydroxyapatite on exchange-correlation functional

Hydroxyapatite (HA) is the main component of human bones and teeth. HA has also been widely applied in various technological fields due to its unique properties. Reliable computational simulations for this critical material often require input parameters obtained from the first-principles density functional theory (DFT) calculations with appropriate exchange–correlation functionals. Previous DFT calculations are insufficient to verify the reliabilities of various functionals, particularly as they fail to assess predictions for multiple properties of the material. In this paper, we first select 18 different functionals to calculate geometric, elastic, electronic, and thermodynamic properties of hexagonal HA bulk crystal. We find that the results from optB86b-vdW and optB88-vdW functionals with dispersion corrections have the overall best agreement with available experimental data. Then, we choose optB88-vdW functional, as well as PBE functional without dispersion corrections as a comparison, to perform extensive first-principles DFT phonon calculations under the quasiharmonic approximation. Various thermodynamic properties (including phonon contributions to internal energy, entropy, and Helmholtz free energy) and thermal parameters (including thermal expansions of volume, thermal expansion coefficients, heat capacities, isothermal bulk moduli, etc.) versus temperature are consequently obtained. By comparing these quantities, we report that the results from optB88-vdW functional have significantly better agreement with available experimental data than those from PBE functional although the latter has been widely used in previous DFT calculations for HA-based material systems.

36 MATERIALS SCIENCE↗
DOE OSTI2026

The Squeezed Bispectrum from CHIME H I Emission and Planck Cosmic Microwave Background Lensing: Current Sensitivity and Forecasts

Line intensity mapping using atomic hydrogen (H I) has the potential to efficiently map large volumes of the Universe if the signal can be successfully separated from overwhelmingly bright radio foreground emission. This motivates cross correlations, to ascertain the cosmological nature of measured H I fluctuations, and to study their connections with galaxies and the underlying matter density field. However, these same foregrounds render the cross correlation with projected fields such as the lensing of the cosmic microwave background (CMB) difficult. Indeed, the correlated Fourier modes vary slowly along the line of sight and are thus most contaminated by the smooth-spectrum radio continuum foregrounds. In this paper, we implement a method that avoids this issue by attempting to measure the nonlinear gravitational coupling of the small-scale 21 cm power from the Canadian Hydrogen Intensity Mapping Experiment (CHIME) with large-scale Planck CMB lensing. This measurement is a position-dependent power spectrum, i.e., a squeezed integrated bispectrum. Using 94 nights of CHIME data between 1.0 < z < 1.3 and aggressive foreground filtering, we find that the expected signal is 5 times smaller than the current noise. We forecast that incorporating the additional nights of CHIME data already collected would enable a signal-to-noise ratio of 3, without any further improvements in filtering for foreground cleaning.

21cm↗
DOE OSTI2024

When should PIC simulations be applied to atmospheric pressure plasmas? Impact of correlation heating

Abstract Molecular dynamics simulations are used to test when the particle-in-cell (PIC) method applies to atmospheric pressure plasmas. It is found that PIC applies only when the plasma density and macroparticle weight are sufficiently small because of two effects associated with correlation heating. The first is the physical effect of disorder-induced heating (DIH). This occurs if the plasma density is large enough that a species (typically ions) is strongly correlated in the sense that the Coulomb coupling parameter exceeds one. In this situation, DIH causes ions to rapidly heat following ionization. PIC is not well suited to capture DIH because doing so requires using a macroparticle weight of one and a grid that well resolves the physical interparticle spacing. These criteria render PIC intractable for macroscale domains. The second effect is a numerical error due to artificial correlation heating (ACH). ACH is like DIH in that it is caused by the Coulomb repulsion between particles, but differs in that it is a numerical effect caused by a macroparticle weight larger than one. Like DIH, it is associated with strong correlations. However, here the macroparticle coupling strength is found to scale as Γ w 2 / 3 , where Γ is the physical coupling strength and w is the macroparticle weight. So even if the physical coupling strength of a species is small, as is expected for electrons in atmospheric pressure plasmas, a sufficiently large macroparticle weight can cause the macroparticles to be strongly coupled and therefore heat due to ACH. Furthermore, it is shown that simulations in reduced dimensions exacerbate these issues.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2025

Embedded random phase approximation for magnetic systems: H 2 dissociative adsorption on Fe(110)

The random phase approximation (RPA), a method for treating electron correlation, has been shown to be superior to standard density functional theory (DFT) approximations in numerous cases. However, the RPA’s computational cost is substantially higher than that of DFT, particularly restricting its application to extended surfaces. The recently introduced embedded RPA (emb-RPA) approach [Wei et al., J. Chem. Phys. 159(19), 194108 (2023)] reduces this computational cost by approximately two orders of magnitude. While previous applications of emb-RPA focused on non-spin-polarized systems, here we extend the approach to ferromagnetic ones. Unlike other embedded correlated wavefunction methods, such as embedded complete active space self-consistent field theory, emb-RPA is advantageous for spin-polarized systems because the RPA is compatible with unrestricted DFT solutions, which are eigenfunctions of the spin angular momentum operator S z but not the total spin-squared operator S 2 . By applying emb-RPA with specific magnetization constraints, we achieved a speedup of two to three orders of magnitude (one order when accounting for the one-time embedding potential optimization cost) with only small errors (∼50 meV) compared to full periodic RPA. Moreover, emb-RPA significantly reduces the over-binding errors of DFT approximations. In conclusion, we anticipate that the acceleration enabled by the spin-polarized emb-RPA approach will broaden the applicability of RPA to magnetic materials.

Density functional theory↗
NASA NTRS1981

The generation mechanism for magnetosheath lion roars

The origin of lion roars, intense electromagnetic whistler-mode waves which occur throughout the magnetosheath, is investigated based on particle and field data obtained on the ISEE satellites. Analysis of the measured magnetic fields, plasma densities and plasma wave intensities during periods of lion roar emission reveals the lion roar bursts to be correlated with decreases in magnetic field intensity, while the plasma density exhibits a strong anticorrelation with the magnetic field variability during the bursts and the total plasma pressure remains essentially constant. Results indicate that the waves can originate by the cyclotron resonant instability with anisotropic magnetosheath electrons whenever the magnetic energy per particle falls to values comparable with the electron thermal energy. Variations in the magnetic energy appear to be associated with the hydromagnetic mirror instability which in turn is excited by a pressure anisotropy in the magnetosheath ion population.

Thorne, R. M.↗
DOE OSTI2024

Medium-Range Structural Order as the Driver of Activated Dynamics and Complexity Reduction in Glass-Forming Liquids

Here, we analyze in depth the Elastically Collective Nonlinear Langevin Equation theory of activated dynamics in metastable liquids to establish that the predicted inter-relationships between the alpha relaxation time, local cage and collective elastic barriers, dynamic localization length, and shear modulus are causally related within the theory to the medium range order (MRO) static correlation length. The latter grows exponentially with density for metastable hard sphere fluids and as a nonuniversal inverse power law with temperature for supercooled liquids under isobaric conditions. The physical origin of predicted connections between the alpha time and other metrics of cage order and the thermodynamic inverse dimensionless compressibility is fully established. It is discovered that although kinetic constraints from the real space first coordination shell are important for the alpha time, they are of secondary importance compared to the consequences of the more universal MRO correlations in both the modestly and deeply metastable regimes. This understanding sheds new light on the theoretical basis for, and prior successes of, the predictive mapping of chemically complex thermal liquids to effective hard sphere fluids based on matching their dimensionless compressibilities, a scheme we call “complexity reduction”. In essence, the latter is equivalent to the physical requirement that the thermal liquid MRO correlation equals that of its effective hard sphere analog. The mapping alone is shown to provide a remarkable level of quantitative predictive power for the glass transition temperature T g of 21 molecular and polymer liquids. Predictions for the chemically specific absolute magnitude and growth with cooling of the MRO correlation length are obtained and lie in the window of 2–6 nm at T g . Dynamic heterogeneity, elastic facilitation, and beyond pair structure issues are briefly discussed. Future opportunities to theoretically analyze the equilibrated deep glass regime are outlined.

cancer↗
DOE OSTI2023

Halted-pendulum Relaxation: Application to White Dwarf Binary Initial Data

Studying compact-star binaries and their mergers is integral to determining progenitors for observable transients. Today, compact-star mergers are typically studied via state-of-the-art computational fluid dynamics codes. One such numerical technique, smoothed particle hydrodynamics (SPH), is frequently chosen for its excellent mass, energy, and momentum conservation. The natural treatment of vacuum and the ability to represent highly irregular morphologies make SPH an excellent tool for the study of compact-star binaries and mergers. For many scenarios, including binary systems, the outcome of simulations is only as accurate as the initial conditions. For SPH, it is essential to ensure that the particles are distributed regularly, representing the initial density profile but without long-range correlations. Particle noise in the form of high-frequency local motion and low-frequency global dynamics must be damped out. Damping the latter can be as computationally intensive as the actual simulation. We discuss a new and straightforward relaxation method, halted-pendulum relaxation (HPR), to remove global oscillation modes of SPH particle configurations. In combination with effective external potentials representing gravitational and orbital forces, we show that HPR has an excellent performance in efficiently relaxing SPH particles to the desired density distribution and removing global oscillation modes. We compare the method to frequently used relaxation approaches and test it on a white dwarf binary model at its Roche-lobe overflow limit. We highlight the importance of our method in achieving accurate initial conditions and its effect on achieving circular orbits and realistic accretion rates when compared with other general relaxation methods.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2024

Strongly coupled edge states in a graphene quantum Hall interferometer

Electronic interferometers using the chiral, one-dimensional (1D) edge channels of the quantum Hall effect (QHE) can demonstrate a wealth of fundamental phenomena. The recent observation of phase jumps in a Fabry-Pérot (FP) interferometer revealed anyonic quasiparticle exchange statistics in the fractional QHE. When multiple integer edge channels are involved, FP interferometers have exhibited anomalous Aharonov-Bohm (AB) interference frequency doubling, suggesting putative pairing of electrons into 2e quasiparticles. Here, we use a highly tunable graphene-based QHE FP interferometer to observe the connection between interference phase jumps and AB frequency doubling, unveiling how strong repulsive interaction between edge channels leads to the apparent pairing phenomena. By tuning electron density in-situ from filling factor v < 2 to v > 7, we tune the interaction strength and observe periodic interference phase jumps leading to AB frequency doubling. Our observations demonstrate that the combination of repulsive interaction between the spin-split v = 2 edge channels and charge quantization is sufficient to explain the frequency doubling, through a near-perfect charge screening between the localized and extended edge channels. Our results show that interferometers are sensitive probes of microscopic interactions and enable future experiments studying correlated electrons in 1D channels using density-tunable graphene.

42 ENGINEERING↗
DOE OSTI2024

Understanding the superconductivity and charge density wave interaction through quasi-static lattice fluctuations

In unconventional superconductors, coupled charge and lattice degrees of freedom can manifest in ordered phases of matter that are intertwined. In the cuprate family, fluctuating short-range charge correlations can coalesce into a longer-range charge density wave (CDW) order which is thought to intertwine with superconductivity, yet the nature of the interaction is still poorly understood. Here, by measuring subtle lattice fluctuations in underdoped YBa 2 Cu 3 O 6+y on quasi-static timescales (thousands of seconds) through X-ray photon correlation spectroscopy, we report sensitivity to both superconductivity and CDW. The atomic lattice shows remarkably faster relaxational dynamics upon approaching the superconducting transition at T c ≈ 65 K. By tracking the momentum dependence, we show that the intermediate scattering function almost monotonically scales with the relaxation distance of atoms away from their average positions above T c and in the presence of the CDW state, while this peculiar trend is reversed for other temperatures. These observations are consistent with an incipient CDW stabilized by local strain. This work provides insights into the crucial role of relaxational atomic fluctuations for understanding the electronic physics cuprates, which are inherently disordered due to carrier doping.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
NASA NTRS2001

Twenty Years of Radiation Measurements in Low-Earth Orbit - What Have We Learned Space Radiation Environment?

The advent of the Space Shuttle program has made possible space radiation environment measurements spanning a wide range of altitudes and orbital inclinations over multiple solar cycles. These measurements range from routine integral dose measurements with thermoluminescent dosimeters to particle energy spectra measurements made with a charged particle telescope. This paper will review the new understanding about the space radiation environment gained from this diverse data set. Major findings from these measurements include: estimations of the westward drift rate of the South Atlantic Anomaly (SAA) of 0.28-0.49/y; evidence for a northward component to the SAA drift of 0.08-0.12/y; observation of the formation and decay of the pseudo-stable additional radiation belt following the Mar 1991 SPE and geomagnetic storm with an estimated decay e-folding time of 9-10 months; observation of a local geomagnetic east-west trapped proton exposure anisotropy with an estimated magnitude of 1.6-3.3; demonstration that the trapped proton exposure in low-Earth orbit (LEO) can be reasonably modeled as a power law function of atmospheric density in the SAA region, with best correlations obtained when the exospheric temperature saturates at 938-975 K; the actual solar cycle modulation of trapped proton exposure in LEO is less than predicted by the AP8 model; and the testing and validation of GCR flux models, radiation transport codes, and dynamic geomagnetic cutoff models. Long-term, time-resolved proportional counter measurements made aboard the Mir during the same period provides further demonstration of the solar cycle modulation of the trapped protons at low altitudes - the observed modulation is also well described as power law function of atmospheric density. These data and findings have helped to improve the overall accuracy of pre-mission crew exposure projections using various semi-empirical space environment models, radiation transport codes, and spacecraft radiation shielding models. During the rise phase of solar cycle 22 (1987-1991), the RMS error between preflight exposure projections and measured crew exposure was 73%. For the rise phase of cycle 23 (1997-2001), the preflight exposure projection RMS error has decreased to 23%. The launch and assembly of the Space Station has begun a new era of long-term LEO space environment monitoring. The radiation environment at the Space Station will be monitored with three external charged particle telescopes oriented in the velocity vector, anti-velocity vector, and zenith directions. Data from the telescopes will provide charge, mass, energy, and arrival direction for incident particles with energy to mass ratios of 13- 450 MeV/amu and Z of 1-24. The external environment data will be complimented by measurements from a portable charged particle telescope and proportional counter located inside the vehicle.

Golightly, Michael J.↗