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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 145 records · Page 8
All sourcesNASA NTRSDOE OSTI
DOE OSTI2018

Identifying microturbulence regimes in a TCV discharge making use of physical constraints on particle and heat fluxes

Reducing the uncertainty on physical input parameters derived from experimental measurements is essential towards improving the reliability of gyrokinetic turbulence simulations. This can be achieved by introducing physical constraints. Amongst them, the zero particle flux condition is considered here. A first attempt is also made to match as well the experimental ion/electron heat flux ratio. This procedure is applied to the analysis of a particular Tokamak à Configuration Variable discharge. A detailed reconstruction of the zero particle flux hyper-surface in the multi-dimensional physical parameter space at fixed time of the discharge is presented, including the effect of carbon as the main impurity. Both collisionless and collisional regimes are considered. Hyper-surface points within the experimental error bars are found. In conclusion, the analysis is done performing gyrokinetic simulations with the local version of the GENE code, computing the fluxes with a Quasi-Linear (QL) model and validating the QL results with non-linear simulations in a subset of cases.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2018

Communication: Calculation of interatomic forces and optimization of molecular geometry with auxiliary-field quantum Monte Carlo

We introduce an algorithm for accurate, systematic, and scalable computation of interatomic forces within the auxiliary-field quantum Monte Carlo (AFQMC) method. The algorithm relies on the Hellmann-Feynman theorem and incorporates Pulay corrections in the presence of atomic orbital basis sets. We benchmark the technique for small molecules by comparing the computed forces with the derivatives of the AFQMC potential energy surface and by direct comparison with other quantum chemistry methods. Furthermore, we perform geometry optimizations using the steepest descent algorithm in larger molecules. With realistic basis sets, we obtain equilibrium geometries in agreement, within statistical error bars, with experimental values. The increase in computational cost for computing forces in this approach is only a small prefactor over that of calculating the total energy. This paves the way for a general and efficient method for geometry optimization and molecular dynamics within AFQMC.

74 ATOMIC AND MOLECULAR PHYSICS↗
DOE OSTI2018

Bayesian uncertainty calculation in neural network inference of ion and electron temperature profiles at W7-X

We make use of a Bayesian description of the neural network (NN) training for the calculation of the uncertainties in the NN prediction. Having uncertainties on the NN prediction allows having a quantitative measure for trusting the NN outcome and comparing it with other methods. Within the Bayesian framework, the uncertainties can be calculated under different approximations. The NN has been trained with the purpose of inferring ion and electron temperature profile from measurements of a X-ray imaging diagnostic at W7-X. The NN has been trained in such a way that it constitutes an approximation of a full Bayesian model of the diagnostic, implemented within the Minerva framework. Finally, the network has been evaluated using measured data and the uncertainties calculated under different approximations have been compared with each other, finding that neglecting the noise on the NN input can lead to an underestimation of the error bar magnitude in the range of 10%–30%.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2019

Measurements of the momentum-dependence of plasmonic excitations in matter around 1 Mbar using an X-ray free electron laser

We present measurements of the plasmon shift in shock-compressed matter as a function of momentum transfer beyond the Fermi wavevector using an X-ray Free Electron Laser. We eliminate the elastically scattered signal retaining only the inelastic plasmon signal. Our plasmon dispersion agrees with both the random phase approximation (RPA) and static Local Field Corrections (sLFC) for an electron gas at both zero and finite temperature. Further, we find the inclusion of electron-ion collisions through the Born-Mermin Approximation (BMA) to have no effect. Whilst we cannot distinguish between RPA and sLFC within our error bars, our data suggest that dynamic effects should be included for LFC and provide a route forward for higher resolution future measurements.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2021

New, improved analysis of correlation ECE data to accurately determine turbulent electron temperature spectra and magnitudes (invited)

Turbulent electron temperature fluctuation measurement using a correlation electron cyclotron emission (CECE) radiometer has become an important diagnostic for studying energy transport in fusion plasmas, and its use is widespread in tokamaks (DIII-D, ASDEX Upgrade, Alcator C-Mod, Tore Supra, EAST, TCV, HL-2A, etc.). The CECE diagnostic typically performs correlation analysis between two closely spaced (within the turbulent correlation length) ECE channels that are dominated by uncorrelated thermal noise emission. This allows electron temperature fluctuations embedded in the thermal noise to be revealed and fluctuation level and spectra determined. We have demonstrated a new, improved CECE coherency-based analysis for calculating the temperature fluctuation frequency spectrum and level, which has been verified both numerically through the simulation of synthetic ECE radiometer data and through analysis of experimental data from the CECE system on DIII-D. The new formulation places coherency-based analysis on a firm foundational footing and corrects some currently published methodologies. This new method accurately accounts for bias error in the coherence function and correctly calculates noise levels for a fixed data record length. It provides excellent accuracy in determining temperature fluctuation level (e.g., <10% error) even for a small realization number in the ensemble average. The method also has a smaller uncertainty (i.e., error bar) in the power spectrum when compared to the more standard cross-power method when evaluated at low coherency. Direct calculation of system noise level using correlation between randomized intermediate frequency signals is recommended.

Wang, G. (ORCID:0000000225739827)↗
DOE OSTI2023

Behavior of soda-lime silicate glass under laser-driven shock compression up to 315 GPa

Shock experiments give a unique insight into the behavior of matter subjected to extremely high pressures and temperatures. Understanding the behavior of materials under such extreme conditions is key to modeling material failure and deformation dynamics under impact. While studies on pure silica are extensive, the shock behavior of other commercial silicates that contain additional oxides has not been systematically investigated. To better understand the role of composition in the dynamic behavior of silicates, we performed laser-driven dynamic compression experiments on soda-lime glass (SLG) up to 315 GPa. Using the accurate pulse shaping offered by the long pulse laser system at the Matter in Extreme Conditions end-station at the Linac Coherent Light Source, SLG was shock compressed along the Hugoniot to multiple pressure-temperature points. Velocity Interferometer System for Any Reflector was used to measure the velocity and determine the pressure inside the SLG. The U s –u p relationship obtained agrees well with the previous parallel plate impact studies. Within the error bars, no transformation to the crystalline phase was observed up to 70 GPa, which is in contrast to the behavior of pure silica under shock compression. Our studies show that the glass composition strongly influences the shock compression behavior of the silicate glasses.

36 MATERIALS SCIENCE↗
DOE OSTI2024

X-ray imaging and electron temperature evolution in laser-driven magnetic reconnection experiments at the national ignition facility

We present results from x-ray imaging of high-aspect-ratio magnetic reconnection experiments driven at the National Ignition Facility. Two parallel, self-magnetized, elongated laser-driven plumes are produced by tiling 40 laser beams. A magnetic reconnection layer is formed by the collision of the plumes. A gated x-ray framing pinhole camera with micro-channel plate detector produces multiple images through various filters of the formation and evolution of both the plumes and current sheet. As the diagnostic integrates plasma self-emission along the line of sight, two-dimensional electron temperature maps ⟨Te⟩Y are constructed by taking the ratio of intensity of these images obtained with different filters. The plumes have a characteristic temperature ⟨Te⟩Y=240 ± 20 eV at 2 ns after the initial laser irradiation and exhibit a slow cooling up to 4 ns. The reconnection layer forms at 3 ns with a temperature ⟨Te⟩Y=280 ± 50 eV as the result of the collision of the plumes. The error bars of the plumes and current sheet temperatures separate at 4 ns, showing the heating of the current sheet from colder inflows. Using a semi-analytical model, we survey various heating mechanisms in the current sheet. We find that reconnection energy conversion would dominate at low density (ne≲7×1018 cm−3) and electron-ion collisional drag at high-density (≳1019 cm−3).

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2024

High-n Rydberg transition spectroscopy for heavy impurity transport studies in W7-X (invited)

Here, we present a novel spectroscopy approach to investigate impurity transport by analyzing line-radiation following high-n Rydberg transitions. While high-n Rydberg states of impurity ions are unlikely to be populated via impact excitation, they can be accessed by charge exchange (CX) reactions along the neutral beams in high-temperature plasmas. Hence, localized radiation of highly ionized impurities, free of passive contributions, can be observed at multiple wavelengths in the visible range. For the analysis and modeling of the observed Rydberg transitions, a technique for calculating effective emission coefficients is presented that can well reproduce the energy dependence seen in datasets available on the OPEN-ADAS database. By using the rate coefficients and comparing modeling results with the new high-n Rydberg CX measurements, impurity transport coefficients are determined with well-documented 2σ confidence intervals for the first time. This demonstrates that high-n Rydberg spectroscopy provides important constraints on the determination of impurity transport coefficients. By additionally considering Bolometer measurements, which provide constraints on the overall impurity emissivity and, therefore, impurity densities, error bars can be reduced even further.

Instruments & Instrumentation↗
DOE OSTI2024

Shock Hugoniot calculations using on-the-fly machine learned force fields with ab initio accuracy

We present a framework for computing the shock Hugoniot using on-the-fly machine learned force field (MLFF) molecular dynamics simulations. In particular, we employ an MLFF model based on the kernel method and Bayesian linear regression to compute the free energy, atomic forces, and pressure, in conjunction with a linear regression model between the internal and free energies to compute the internal energy, with all training data generated from Kohn–Sham density functional theory (DFT). We verify the accuracy of the formalism by comparing the Hugoniot for carbon with recent Kohn–Sham DFT results in the literature. In so doing, we demonstrate that Kohn–Sham calculations for the Hugoniot can be accelerated by up to two orders of magnitude, while retaining ab initio accuracy. We apply this framework to calculate the Hugoniots of 14 materials in the FPEOS database, comprising 9 single elements and 5 compounds, between temperatures of 10 kK and 2 MK. We find good agreement with first principles results in the literature while providing tighter error bars. In addition, we confirm that the inter-element interaction in compounds decreases with temperature.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2025

Accuracy of Kohn–Sham density functional theory for warm- and hot-dense matter equation of state

We study the accuracy of Kohn–Sham density functional theory (DFT) for warm- and hot-dense matter (WDM and HDM). Specifically, considering a wide range of systems, we perform accurate ab initio molecular dynamics simulations with temperature-independent local/semilocal density functionals to determine the equations of state at compression ratios of 3x–7x and temperatures near 1 MK. We find very good agreement with path integral Monte Carlo benchmarks, while having significantly smaller error bars and smoother data, demonstrating the accuracy of DFT for the study of WDM and HDM at such conditions. In addition, using a Δ-machine learned force field scheme, we confirm that the DFT results are insensitive to the choice of exchange-correlation functional, whether local, semilocal, or nonlocal.

Suryanarayana, Phanish (ORCID:0000000151720049)↗
DOE OSTI2021

Enhancing the formation of ionic defects to study the ice Ih/XI transition with molecular dynamics simulations

Ice Ih, the common form of ice in the biosphere, contains proton disorder. Its proton-ordered counterpart, ice XI, is thermodynamically stable below 72 K. However, the formation of ice XI is kinetically hindered, and experimentally it is obtained by doping with KOH. Doping creates ionic defects that promote the migration of protons and the associated change in proton configuration. In this article, we mimic the effect of doping with a bias potential that enhances the formation of ionic defects in molecular dynamics simulations. The recombination of the ions thus formed proceeds through fast migration of the hydroxide along hydrogen bond loops, providing a physical and expedite way to change the proton configuration. Here, a key ingredient of this approach is a machine learning potential trained with density functional theory data and capable of modelling molecular dissociation. We exemplify the usefulness of this idea by studying the order-disorder transition using an appropriate order parameter that distinguishes the proton environments in ice Ih and XI. We calculate the changes in free energy, enthalpy, and entropy associated with the transition. Our estimated entropy agrees with experiment within the error bars of the calculation.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2013

OPTICAL AND X-RAY STUDIES OF 10 X-RAY-SELECTED CATACLYSMIC BINARIES

We report on ground-based optical observations of 10 cataclysmic binaries that were discovered through their X-ray emission. Time-resolved radial velocity spectroscopy yields unambiguous orbital periods for eight objects and ambiguous results for the remaining two. The orbital periods range from 87 minutes to 9.38 hr. We also obtained time-series optical photometry for six targets, four of which have coherent pulsations. These periods are 1218 s for 1RXS J045707.4+452751, 628 s for AX J1740.2–2903, 477 s for AX J1853.3–0128, and 935 s for IGR J19267+1325. A total of seven of the sources have coherent oscillations in X-rays or optical, indicating that they are intermediate polars (DQ Herculis stars). Time-resolved spectroscopy of one object, Swift J2218.4+1925, shows that it is an AM Herculis star, or polar, and IGR J19552+0044 may also be in that class. For another object, Swift J0746.2–1611, we find an orbital period of 9.384 hr and detect the spectrum of the secondary star. The secondary's spectral contribution implies a distance of 900 (+190, –150) pc, where the error bars are estimated using a Monte Carlo technique to account for correlated uncertainties.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2014

Uncorrelated volatile behavior during the 2011 apparition of comet C/2009 P1 Garradd

The High Resolution Instrument Infrared Spectrometer (HRI-IR) on board the Deep Impact Flyby spacecraft detected H{sub 2}O, CO{sub 2}, and CO in the coma of the dynamically young Oort Cloud comet C/2009 P1 (Garradd) post-perihelion at a heliocentric distance of 2 AU. Production rates were derived for the parent volatiles, Q {sub H2O} = 4.6 ± 0.8 × 10{sup 28}, Q {sub CO2} = 3.9 ± 0.7 × 10{sup 27}, and Q {sub CO} = 2.9 ± 0.8 × 10{sup 28} molecules s{sup –1}, and are consistent with the trends seen by other observers and within the error bars of measurements acquired during a similar time period. When compiled with other observations of Garradd's dominant volatiles, unexpected behavior was seen in the release of CO. Garradd's H{sub 2}O outgassing, increasing and peaking pre-perihelion and then steadily decreasing, is more typical than that of CO, which monotonically increased throughout the entire apparition. Due to the temporal asymmetry in volatile release, Garradd exhibited the highest CO to H{sub 2}O abundance ratio ever observed for any comet inside the water snow line at ∼60% during the HRI-IR observations. Also, the HRI-IR made the only direct measurement of CO{sub 2}, giving a typical cometary abundance ratio of CO{sub 2} to H{sub 2}O of 8% but, with only one measurement, no sense of how it varied with orbital position.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2011

OBSERVATIONAL SELECTION EFFECTS AND THE M-{sigma} RELATION

We examine the possibility that the observed relation between black hole mass and host-galaxy stellar velocity dispersion (the M-{sigma} relation) is biased by an observational selection effect, the difficulty of detecting a black hole whose sphere of influence is smaller than the telescope resolution. In particular, we critically investigate recent claims that the M-{sigma} relation only represents the upper limit to a broad distribution of black hole masses in galaxies of a given velocity dispersion. We find that this hypothesis can be rejected at a high confidence level, at least for the early-type galaxies with relatively high velocity dispersions (median 268 km s{sup -1}) that comprise most of our sample. We also describe a general procedure for incorporating observational selection effects in estimates of the properties of the M-{sigma} relation. Applying this procedure we find results that are consistent with earlier estimates that did not account for selection effects, although with larger error bars. In particular, (1) the width of the M-{sigma} relation is not significantly increased, (2) the slope and normalization of the M-{sigma} relation are not significantly changed, and (3) most or all luminous early-type galaxies contain central black holes at zero redshift. Our results may not apply to late-type or small galaxies, which are not well represented in our sample.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2011

BAYESIAN MAGNETOHYDRODYNAMIC SEISMOLOGY OF CORONAL LOOPS

We perform a Bayesian parameter inference in the context of resonantly damped transverse coronal loop oscillations. The forward problem is solved in terms of parametric results for kink waves in one-dimensional flux tubes in the thin tube and thin boundary approximations. For the inverse problem, we adopt a Bayesian approach to infer the most probable values of the relevant parameters, for given observed periods and damping times, and to extract their confidence levels. The posterior probability distribution functions are obtained by means of Markov Chain Monte Carlo simulations, incorporating observed uncertainties in a consistent manner. We find well-localized solutions in the posterior probability distribution functions for two of the three parameters of interest, namely the Alfven travel time and the transverse inhomogeneity length scale. The obtained estimates for the Alfven travel time are consistent with previous inversion results, but the method enables us to additionally constrain the transverse inhomogeneity length scale and to estimate real error bars for each parameter. When observational estimates for the density contrast are used, the method enables us to fully constrain the three parameters of interest. These results can serve to improve our current estimates of unknown physical parameters in coronal loops and to test the assumed theoretical model.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2011

YOUNG RADIO PULSARS IN GALACTIC GLOBULAR CLUSTERS

Currently three isolated radio pulsars and one binary radio pulsar with no evidence of any previous recycling are known in 97 surveyed Galactic globular clusters (GCs). As pointed out by Lyne et al., the presence of these pulsars cannot be explained by core-collapse supernovae, as commonly assumed for their counterparts in the Galactic disk. We apply a Bayesian analysis to the results from surveys for radio pulsars in GCs and find the number of potentially observable non-recycled radio pulsars present in all clusters to be <3600. Accounting for beaming and retention considerations, the implied birthrate for any formation scenario for all 97 clusters is <0.25 pulsars century{sup -1} assuming a Maxwellian distribution of velocities with a dispersion of 10 km s{sup -1}. The implied birthrates for higher velocity dispersions are substantially higher than inferred for such pulsars in the Galactic disk. This suggests that the velocity dispersion of young pulsars in GCs is significantly lower than those of disk pulsars. These numbers may be substantial overestimates due to the fact that the currently known sample of young pulsars is observed only in metal-rich clusters. We propose that young pulsars may only be formed in GCs with metallicities with log[Fe/H] > - 0.6. In this case, the potentially observable population of such young pulsars is 447{sup +1420}{sub -399} (the error bars give a 95% confidence interval) and their birthrate is 0.012{sup +0.037}{sub -0.010} pulsars century{sup -1}. The most likely creation scenario to explain these pulsars is the electron capture supernova of an OMgNe white dwarf.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2011

REJUVENATING THE MATTER POWER SPECTRUM. III. THE COSMOLOGY SENSITIVITY OF GAUSSIANIZED POWER SPECTRA

It was recently shown that applying a Gaussianizing transform, such as a logarithm, to the nonlinear matter density field extends the range of useful applicability of the power spectrum by a factor of a few smaller. Such a transform dramatically reduces nonlinearities in both the covariance and the shape of the power spectrum. Here, analyzing Coyote Universe real-space dark-matter density fields, we investigate the consequences of these transforms for cosmological parameter estimation. The power spectrum of the log-density provides the tightest cosmological parameter error bars (marginalized or not), giving a factor of 2-3 improvement over the conventional power spectrum in all five parameters tested. For the tilt, n{sub s} , the improvement reaches a factor of five. Similar constraints are achieved if the log-density power spectrum and conventional power spectrum are analyzed together. Rank-order Gaussianization seems just as useful as a log transform to constrain n{sub s} , but not other parameters. Dividing the overdensity by its dispersion in few-Mpc cells, while it diagonalizes the covariance matrix, does not seem to help with parameter constraints. We also provide a code that emulates these power spectra over a range of concordance cosmological models.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2012

A GRAPHICS PROCESSING UNIT-ENABLED, HIGH-RESOLUTION COSMOLOGICAL MICROLENSING PARAMETER SURVEY

In the era of synoptic surveys, the number of known gravitationally lensed quasars is set to increase by over an order of magnitude. These new discoveries will enable a move from single-quasar studies to investigations of statistical samples, presenting new opportunities to test theoretical models for the structure of quasar accretion disks and broad emission line regions (BELRs). As one crucial step in preparing for this influx of new lensed systems, a large-scale exploration of microlensing convergence-shear parameter space is warranted, requiring the computation of O(10{sup 5}) high-resolution magnification maps. Based on properties of known lensed quasars, and expectations from accretion disk/BELR modeling, we identify regions of convergence-shear parameter space, map sizes, smooth matter fractions, and pixel resolutions that should be covered. We describe how the computationally time-consuming task of producing {approx}290,000 magnification maps with sufficient resolution (10,000{sup 2} pixel map{sup -1}) to probe scales from the inner edge of the accretion disk to the BELR can be achieved in {approx}400 days on a 100 teraflop s{sup -1} high-performance computing facility, where the processing performance is achieved with graphics processing units. We illustrate a use-case for the parameter survey by investigating the effects of varying the lens macro-model on accretion disk constraints in the lensed quasar Q2237+0305. We find that although all constraints are consistent within their current error bars, models with more densely packed microlenses tend to predict shallower accretion disk radial temperature profiles. With a large parameter survey such as the one described here, such systematics on microlensing measurements could be fully explored.

79 ASTRONOMY AND ASTROPHYSICS↗