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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 235 records · Page 13
All sourcesNASA NTRSDOE OSTI
DOE OSTI2017

Communication: Improved ab initio molecular dynamics by minimally biasing with experimental data

Accounting for electrons and nuclei simultaneously is a powerful capability of ab initio molecular dynamics (AIMD). However, AIMD is often unable to accurately reproduce properties of systems such as water due to inaccuracies in the underlying electronic density functionals. This shortcoming is often addressed by added empirical corrections and/or increasing the simulation temperature. We present here a maximum-entropy approach to directly incorporate limited experimental data via a minimal bias. Biased AIMD simulations of water and an excess proton in water are shown to give significantly improved properties both for observables which were biased to match experimental data and for unbiased observables. Here, this approach also yields new physical insight into inaccuracies in the underlying density functional theory as utilized in the unbiased AIMD.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2013

THE STRUCTURE OF THE BROAD-LINE REGION IN ACTIVE GALACTIC NUCLEI. I. RECONSTRUCTED VELOCITY-DELAY MAPS

We present velocity-resolved reverberation results for five active galactic nuclei. We recovered velocity-delay maps using the maximum entropy method for four objects: Mrk 335, Mrk 1501, 3C 120, and PG 2130+099. For the fifth, Mrk 6, we were only able to measure mean time delays in different velocity bins of the H{beta} emission line. The four velocity-delay maps show unique dynamical signatures for each object. For 3C 120, the Balmer lines show kinematic signatures consistent with both an inclined disk and infalling gas, but the He II {lambda}4686 emission line is suggestive only of inflow. The Balmer lines in Mrk 335, Mrk 1501, and PG 2130+099 show signs of infalling gas, but the He II emission in Mrk 335 is consistent with an inclined disk. We also see tentative evidence of combined virial motion and infalling gas from the velocity-binned analysis of Mrk 6. The maps for 3C 120 and Mrk 335 are two of the most clearly defined velocity-delay maps to date. These maps constitute a large increase in the number of objects for which we have resolved velocity-delay maps and provide evidence supporting the reliability of reverberation-based black hole mass measurements.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2015

THE GALACTIC {sup 26}AL EMISSION MAP AS REVEALED BY INTEGRAL SPI

Diffuse emission is often challenging since it is undetectable by most instruments, which are generally dedicated to point-source studies. The {sup 26}Al emission is a good illustration: the only available {sup 26}Al map to date has been released, more than 15 yr ago, thanks to the COMPTEL instrument. However, at the present time, the SPI spectrometer aboard the International Gamma-Ray Astrophysics Laboratory mission offers a unique opportunity to enrich this first result. In this paper, 2 × 10{sup 8} s of data accumulated between 2003 and 2013 are used to perform a dedicated analysis, aiming to deeply investigate the spatial morphology of the {sup 26}Al emission. The data are first compared with several sky maps based on observations at various wavelengths to model the {sup 26}Al distribution throughout the Galaxy. For most of the distribution models, the inner Galaxy flux is compatible with a value of 3.3 × 10{sup −4} photons cm{sup −2} s{sup −1}, while the preferred template maps correspond to young stellar components such as core-collapse supernovae (SNe), Wolf–Rayet stars, and massive AGB stars. To get more details about this emission, an image reconstruction is performed using an algorithm based on the maximum-entropy method. In addition to the inner Galaxy emission, several excesses suggest that some sites of emission are linked to the spiral arm structure. Lastly, an estimation of the {sup 60}Fe line flux, assuming a spatial distribution similar to {sup 26}Al line emission, results in a {sup 60}Fe-to-{sup 26}Al ratio around 0.14, which agrees with the most recent studies and with the SN explosion model predictions.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2015

CORRELATION ANALYSIS BETWEEN TIBET AS-γ TeV COSMIC RAY AND WMAP NINE-YEAR DATA

The WMAP team subtracted template-based foreground models to produce foreground-reduced maps, and masked point sources and uncertain sky regions directly; however, whether foreground residuals exist in the WMAP foreground-reduced maps is still an open question. Here, we use Pearson correlation coefficient analysis with AS-γ TeV cosmic ray (CR) data to probe possible foreground residuals in the WMAP nine-year data. The correlation results between the CR and foreground-contained maps (WMAP foreground-unreduced maps, WMAP template-based, and Maximum Entropy Method foreground models) suggest that: (1) CRs can trace foregrounds in the WMAP data; (2) at least some TeV CRs originate from the Milky Way; (3) foregrounds may be related to the existence of CR anisotropy (loss-cone and tail-in structures); (4) there exist differences among different types of foregrounds in the decl. range of <15°. Then, we generate 10,000 mock cosmic microwave background (CMB) sky maps to describe the cosmic variance, which is used to measure the effect of the fluctuations of all possible CMB maps to the correlations between CR and CMB maps. Finally, we do correlation analysis between the CR and WMAP foreground-reduced maps, and find that: (1) there are significant anticorrelations; and (2) the WMAP foreground-reduced maps are credible. However, the significant anticorrelations may be accidental, and the higher signal-to-noise ratio Planck SMICA map cannot reject the hypothesis of accidental correlations. We therefore can only conclude that the foreground residuals exist with ∼95% probability.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2015

NEW ULTRAVIOLET EXTINCTION CURVES FOR INTERSTELLAR DUST IN M31

New low-resolution UV spectra of a sample of reddened OB stars in M31 were obtained with the Hubble Space Telescope/STIS to study the wavelength dependence of interstellar extinction and the nature of the underlying dust grain populations. Extinction curves were constructed for four reddened sightlines in M31 paired with closely matching stellar atmosphere models. The new curves have a much higher signal-to-noise ratio than previous studies. Direct measurements of N(H i) were made using the Lyα absorption lines enabling gas-to-dust ratios to be calculated. The sightlines have a range in galactocentric distance of 5–14 kpc and represent dust from regions of different metallicities and gas-to-dust ratios. The metallicities sampled range from solar to 1.5 solar. The measured curves show similarity to those seen in the Milky Way and the Large Magellanic Cloud. The Maximum Entropy Method was used to investigate the dust composition and size distribution for the sightlines observed in this program, finding that the extinction curves can be produced with the available carbon and silicon abundances if the metallicity is super-solar.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2017

SkyFACT: high-dimensional modeling of gamma-ray emission with adaptive templates and penalized likelihoods

We present SkyFACT (Sky Factorization with Adaptive Constrained Templates), a new approach for studying, modeling and decomposing diffuse gamma-ray emission. Like most previous analyses, the approach relies on predictions from cosmic-ray propagation codes like GALPROP and DRAGON. However, in contrast to previous approaches, we account for the fact that models are not perfect and allow for a very large number (∼> 10{sup 5}) of nuisance parameters to parameterize these imperfections. We combine methods of image reconstruction and adaptive spatio-spectral template regression in one coherent hybrid approach. To this end, we use penalized Poisson likelihood regression, with regularization functions that are motivated by the maximum entropy method. We introduce methods to efficiently handle the high dimensionality of the convex optimization problem as well as the associated semi-sparse covariance matrix, using the L-BFGS-B algorithm and Cholesky factorization. We test the method both on synthetic data as well as on gamma-ray emission from the inner Galaxy, |ℓ|<90{sup o} and | b |<20{sup o}, as observed by the Fermi Large Area Telescope. We finally define a simple reference model that removes most of the residual emission from the inner Galaxy, based on conventional diffuse emission components as well as components for the Fermi bubbles, the Fermi Galactic center excess, and extended sources along the Galactic disk. Variants of this reference model can serve as basis for future studies of diffuse emission in and outside the Galactic disk.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2017

Analytic closures for M1 neutrino transport

Carefully accounting for neutrino transport is an essential component of many astrophysical studies. Solving the full transport equation is too expensive for most realistic applications, especially those involving multiple spatial dimensions. For such cases, resorting to approximations is often the only viable option for obtaining solutions. One such approximation, which recently became popular, is the M1 method. It utilizes the system of the lowest two moments of the transport equation and closes the system with an ad hoc closure relation. The accuracy of the M1 solution depends on the quality of the closure. Several closures have been proposed in the literature and have been used in various studies. We carry out an extensive study of these closures by comparing the results of M1 calculations with precise Monte Carlo calculations of the radiation field around spherically symmetric protoneutron star models. We find that no closure performs consistently better or worse than others in all cases. The level of accuracy that a given closure yields depends on the matter configuration, neutrino type and neutrino energy. As a result, given this limitation, the maximum entropy closure by Minerbo on average yields relatively accurate results in the broadest set of cases considered in this work.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2017

Enhanced spontaneous DNA twisting/bending fluctuations unveiled by fluorescence lifetime distributions promote mismatch recognition by the Rad4 nucleotide excision repair complex

Rad4/XPC recognizes diverse DNA lesions including ultraviolet-photolesions and carcinogen-DNA adducts, initiating nucleotide excision repair. Studies have suggested that Rad4/XPC senses lesion-induced helix-destabilization to flip out nucleotides from damaged DNA sites. However, characterizing how DNA deformability and/or distortions impact recognition has been challenging. Here, using fluorescence lifetime measurements empowered by a maximum entropy algorithm, we mapped the conformational heterogeneities of artificially destabilized mismatched DNA substrates of varying Rad4-binding specificities. The conformational distributions, as probed by FRET between a cytosine-analog pair exquisitely sensitive to DNA twisting/bending, reveal a direct connection between intrinsic DNA deformability and Rad4 recognition. High-specificity CCC/CCC mismatch, free in solution, sampled a strikingly broad range of conformations from B-DNA-like to highly distorted conformations that resembled those observed with Rad4 bound; the extent of these distortions increased with bound Rad4 and with temperature. Conversely, the non-specific TAT/TAT mismatch had a homogeneous, B-DNA-like conformation. Molecular dynamics simulations also revealed a wide distribution of conformations for CCC/CCC, complementing experimental findings. We propose that intrinsic deformability promotes Rad4 damage recognition, perhaps by stalling a diffusing protein and/or facilitating ‘conformational capture’ of pre-distorted damaged sites. Surprisingly, even mismatched DNA specifically bound to Rad4 remains highly dynamic, a feature that may reflect the versatility of Rad4/XPC to recognize many structurally dissimilar lesions

59 BASIC BIOLOGICAL SCIENCES↗
DOE OSTI2011

Inferring the Gibbs state of a small quantum system

Gibbs states are familiar from statistical mechanics, yet their use is not limited to that domain. For instance, they also feature in the maximum entropy reconstruction of quantum states from incomplete measurement data. Outside the macroscopic realm, however, estimating a Gibbs state is a nontrivial inference task, due to two complicating factors: the proper set of relevant observables might not be evident a priori; and whenever data are gathered from a small sample only, the best estimate for the Lagrange parameters is invariably affected by the experimenter's prior bias. I show how the two issues can be tackled with the help of Bayesian model selection and Bayesian interpolation, respectively, and illustrate the use of these Bayesian techniques with a number of simple examples.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2011

Response to dynamical modulation of the optical lattice for fermions in the Hubbard model

Fermionic atoms in a periodic optical lattice provide a realization of the single-band Hubbard model. Using quantum Monte Carlo simulations along with the maximum-entropy method, we evaluate the effect of a time-dependent perturbative modulation of the optical lattice amplitude on atomic correlations, revealed in the fraction of doubly occupied sites. We find that the effect of modulation depends strongly on the filling--the response of the double occupation is significantly different in the half-filled Mott insulator from that in the doped Fermi liquid region.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2022

Magnon heat transport in a two-dimensional Mott insulator

Whether or not anomalies in the thermal conductivity in insulating cuprates can be attributed to antiferromagnetic order and magnons in a 2D Mott insulator remains an intriguing open question. To shed light on this issue, we investigate the thermal conductivity $\kappa$ and its relationship with the specific heat $c_v$ in the half-filled 2D single-band Hubbard model, using the numerically exact determinant quantum Monte Carlo algorithm and maximum entropy analytic continuation. At low temperatures where the charge degrees of freedom are gapped-out and $c_v$ exhibits a clear magnon peak, we observe that thermal conductivity $\kappa$ also tends to form a peak at similar temperatures. Reducing temperature further produces a sharp upturn in $\kappa$, associated with an increasing mean-free path. Here we identify this as the high-temperature side of the anomalous peak in insulating cuprates, where the mean-free path eventually is cut-off by other scattering effects, including phonons, disorder, and physical size. Different scattering effects in our model are identified and analyzed in the thermal diffusivity.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2019

Local spectroscopies across the superconductor-insulator transition

We explore the manifestation of quantum fluctuations across the superconductor-insulator transition (SIT) in three different local measurements: the two-particle density of states P(r,ω), compressibility κ(r), and diamagnetic susceptibility χ(r) revealed through their local maps. The map of χ(r) displays growing fluctuations upon increasing temperature as well as upon tuning the quantum tuning parameter g , as expected, but remarkably, these fluctuations persist well below T c as the SIT is approached, indicating the quantum nature of these fluctuations. Here, the map of κ(r) paints a similar picture when tuned via g, but in contrast to χ(r), we find a fundamental difference in its evolution with temperature, providing a complementary local probe to χ(r). P(r,ω), obtained using maximum entropy analytic continuation of Monte Carlo simulations on 2D quantum Josephson junction arrays, shows strongly diminished zero-energy spectral weight in nearly-insulating islands, correlating with regions of suppressed κ(r). We discuss the experimental implications of our results for scanning Josephson spectroscopy, compressibility, and scanning SQUID measurements in the context of quantum fluctuations.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2024

Low-energy enhancement in the magnetic dipole γ-ray strength functions of heavy nuclei

A low-energy enhancement (LEE), which was observed experimentally in the gamma-ray strength function (γSF) describing the decay of compound nuclei, would have profound effects on r-process nucleosynthesis if it persists in heavy neutron-rich nuclei. The LEE was shown to be a feature of the magnetic dipole (M1) strength function in configuration-interaction shell-model calculations in medium-mass nuclei. However, its existence in heavy open-shell nuclei remains an open question. Here, using a combination of many-body methods, we identify a LEE in the M1 γSFs of heavy samarium nuclei. In particular, we use the static-path plus random-phase approximation (SPA+RPA), which includes static and small-amplitude quantal fluctuations beyond the mean field. Using the SPA+RPA strength as a prior, we apply the maximum-entropy method (MEM) to obtain finite-temperature M1 γSFs from exact imaginary-time response functions calculated with the shell model Monte Carlo (SMMC) method. We find that the slope of the LEE in samarium isotopes is roughly independent of the average initial energy over a wide range below the neutron separation energy. As the neutron number increases, strength transfers to a low-energy excitation, which we interpret as the scissors mode built on top of excited states.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗
DOE OSTI2024

Uncertainty-quantification-enabled inversion of nuclear responses

Nuclear quantum many-body methods rely on integral transform techniques to infer properties of electroweak response functions from ground-state expectation values. Retrieving the energy dependence of these responses is highly nontrivial, especially for quantum Monte Carlo methods, as it requires inverting the Laplace transform, a notoriously ill-posed problem. Here, in this work, we propose an artificial neural network architecture suitable for accurate response function reconstruction with precise estimation of the uncertainty of the inversion. We demonstrate the capabilities of this new architecture benchmarking it against maximum entropy and previously developed neural network methods designed for a similar task, paying particular attention to its robustness noise in the Euclidean

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗
DOE OSTI2024

Magnetic dipole γ-ray strength functions in the crossover from spherical to deformed neodymium isotopes

We calculate the magnetic dipole $\gamma$-ray strength functions in a chain of even-mass neodymium isotopes $^{144-152}$Nd in the framework of the configuration-interaction (CI) shell model. We infer the strength function by applying the maximum entropy method (MEM) to the exact imaginary-time response function calculated with the shell-model Monte Carlo (SMMC) method. The success of the MEM depends on the choice of a good strength function as a prior distribution. We investigate two choices for the prior strength function: the static path approximation (SPA) and the quasiparticle random-phase approximation (QRPA). We find that the QRPA is a better approximation at low temperatures (i.e., near the ground state), while the SPA is a better choice at finite temperatures. We identify a low-energy enhancement (LEE) in the MEM deexcitation $M1$ strength functions of the even-mass neodymium isotopes and compare with recent experimental results for the total deexcitation $\gamma$-ray strength functions. The LEE is already seen in the SPA strength function but not in the QRPA strength function, indicating the importance of large-amplitude static fluctuations around the mean field in reproducing the LEE. Our method is currently the only one which can reproduce LEE in heavy open-shell nuclei where conventional CI shell model calculations are prohibited. With the onset of deformation as number of neutrons increases along the chain of neodymium isotopes, we observe that some of the LEE strength transfers to a low-energy excitation, which we interpret as a finite-temperature ``scissors'' mode. Here, we also observe a finite-temperature spin-flip mode.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗
DOE OSTI2025

Low-energy enhancement of the magnetic dipole radiation in odd-mass lanthanides

We compute the magnetic dipole (M1) $\gamma$-ray strength functions ($\gamma$SF) for the odd-mass lanthanides $^{\textrm{143-151}}$Nd and $^{\textrm{147-153}}$Sm using the shell-model Monte Carlo method in combination with the static-path approximation and the maximum-entropy method. In particular, we quantify the statistical uncertainties in the calculated M1 $\gamma$SFs and show that they are under control for the excitation energies relevant to the experiments despite a Monte Carlo sign problem that originates in the projection onto an odd number of neutrons. We identify a low-energy enhancement (LEE) in the M1 $\gamma$SFs of these odd-mass lanthanides, which was recently observed experimentally in some of them. We also find a scissors mode resonance (SR) in the strongly deformed isotopes. We observe that the decrease in the LEE strength with neutron number along an isotopic chain is compensated for by an increase in the SR strength in the deformed nuclei. Furthermore, we compare our results with recent experiments.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗
DOE OSTI2023

Stochastic fluctuations in relativistic fluids: Causality, stability, and the information current

We develop a general formalism for introducing stochastic fluctuations around thermodynamic equilibrium which takes into account, for the first time, recent developments in the causality and stability properties of relativistic hydrodynamic theories. The method is valid for any covariantly stable theory of relativistic viscous fluid dynamics derived from a covariant maximum entropy principle. We illustrate the formalism with some applications, showing how it could be used to consistently introduce fluctuations in a model of relativistic heat diffusion and in conformally invariant Israel-Stewart theory in a general hydrodynamic frame. Furthermore, the latter example is used to study the hydrodynamic frame dependence of the symmetric two-point function of fluctuations of the energy-momentum tensor.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗