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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 343 records · Page 19
All sourcesNASA NTRSDOE OSTI
DOE OSTI2021

The radio loudness of SDSS quasars from the LOFAR Two-metre Sky Survey: ubiquitous jet activity and constraints on star formation

ABSTRACT We examine the distribution of radio emission from ∼42 000 quasars from the Sloan Digital Sky Survey, as measured in the LOFAR Two-metre Sky Survey (LoTSS). We present a model of the radio luminosity distribution of the quasars that assumes that every quasar displays a superposition of two sources of radio emission: active galactic nuclei (jets) and star formation. Our two-component model provides an excellent match to the observed radio flux density distributions across a wide range of redshifts and quasar optical luminosities; this suggests that the jet-launching mechanism operates in all quasars but with different powering efficiency. The wide distribution of jet powers allows for a smooth transition between the ‘radio-quiet’ and ‘radio-loud’ quasar regimes, without need for any explicit bimodality. The best-fitting model parameters indicate that the star formation rate of quasar host galaxies correlates strongly with quasar luminosity and also increases with redshift at least out to z ∼ 2. For a model where star formation rate scales as $L_{\rm bol}^{\alpha } (1+z)^{\beta }$, we find α = 0.47 ± 0.01 and β = 1.61 ± 0.05, in agreement with far-infrared studies. Quasars contribute ≈0.15 per cent of the cosmic star formation rate density at z = 0.5, rising to 0.4 per cent by z ∼ 2. The typical radio jet power is seen to increase with both increasing optical luminosity and black hole mass independently, but does not vary with redshift, suggesting intrinsic properties govern the production of the radio jets. We discuss the implications of these results for the triggering of quasar activity and the launching of jets.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2011

Pulse control of sudden transition for two qubits in XY spin baths and quantum phase transition

We study the dynamics of two initially correlated qubits coupled to their own separate spin baths modeled by an XY spin chain and find the explicit expression of the quantum discord for the system. A sudden transition is found to exist between classical and quantum decoherence by choosing certain initial states. We show that the sudden transition happens near the critical point, which provides an alternative way to characterize the quantum phase transition. Furthermore, we propose a scheme to prolong the transition time of the quantum discord by applying the bang-bang pulses.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2020

Fermi Large Area Telescope Fourth Source Catalog

We present the fourth Fermi Large Area Telescope catalog (4FGL) of γ-ray sources. Based on the first eight years of science data from the Fermi Gamma-ray Space Telescope mission in the energy range from 50 MeV to 1 TeV, it is the deepest yet in this energy range. Relative to the 3FGL catalog, the 4FGL catalog has twice as much exposure as well as a number of analysis improvements, including an updated model for the Galactic diffuse γ-ray emission, and two sets of light curves (one-year and two-month intervals). The 4FGL catalog includes 5064 sources above 4σ significance, for which we provide localization and spectral properties. Seventy-five sources are modeled explicitly as spatially extended, and overall, 358 sources are considered as identified based on angular extent, periodicity, or correlated variability observed at other wavelengths. For 1336 sources, we have not found plausible counterparts at other wavelengths. More than 3130 of the identified or associated sources are active galaxies of the blazar class, and 239 are pulsars.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2011

TALSPEAK EXTRACTION SYSTEM UNDER VARIABLE LOADING CONDITIONS - PART 2: SPECIATION STUDIES

The reported investigation was performed to gain structural information on the organic phase complex species in the Trivalent Actinide-Lanthanide Separation by Phosphorus reagent Extraction from Aqueous Komplexes (TALSPEAK) process under various loading conditions. In conjunction with the distribution studies of the TALSPEAK system constituents, presented in Part 1 of this investigation, loaded bis(2-ethylhexyl) phosphoric acid (HDEHP)/isooctane was evaluated using various spectroscopic techniques including NMR, FTIR and visible absorbance spectroscopy. Liquid-liquid distribution and vapor pressure osmometry (VPO) aggregation results correlate with observed changes in the spectroscopic signatures as a function of organic phase loading and water partitioning. Explicit FTIR spectral interpretation of the HDEHP spectra is complex due to overlapping phosphorus absorbance bands, and in this work a combination of the spectroscopic techniques was utilized to elucidate the phosphorus-lanthanide complex structure and changes in speciation due to aggregation. The results from this research will benefit an overall improved prediction of the TALSPEAK process performance under flow conditions.

99 GENERAL AND MISCELLANEOUS↗
DOE OSTI2014

A convex pseudolikelihood framework for high dimensional partial correlation estimation with convergence guarantees

Sparse high dimensional graphical model selection is a topic of much interest in modern day statistics. A popular approach is to apply l1-penalties to either parametric likelihoods, or regularized regression/pseudolikelihoods, with the latter having the distinct advantage that they do not explicitly assume Gaussianity. As none of the popular methods proposed for solving pseudolikelihood-based objective functions have provable convergence guarantees, it is not clear whether corresponding estimators exist or are even computable, or if they actually yield correct partial correlation graphs. We propose a new pseudolikelihood-based graphical model selection method that aims to overcome some of the shortcomings of current methods, but at the same time retain all their respective strengths. In particular, we introduce a novel framework that leads to a convex formulation of the partial covariance regression graph problem, resulting in an objective function comprised of quadratic forms. The objective is then optimized via a coordinate wise approach. The specific functional form of the objective function facilitates rigorous convergence analysis leading to convergence guarantees; an important property that cannot be established by using standard results, when the dimension is larger than the sample size, as is often the case in high dimensional applications. These convergence guarantees ensure that estimators are well defined under very general conditions and are always computable. In addition, the approach yields estimators that have good large sample properties and also respect symmetry. Furthermore, application to simulated and real data, timing comparisons and numerical convergence is demonstrated. We also present a novel unifying framework that places all graphical pseudolikelihood methods as special cases of a more general formulation, leading to important insights.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2014

Scale-adaptive tensor algebra for local many-body methods of electronic structure theory

While the formalism of multiresolution analysis (MRA), based on wavelets and adaptive integral representations of operators, is actively progressing in electronic structure theory (mostly on the independent-particle level and, recently, second-order perturbation theory), the concepts of multiresolution and adaptivity can also be utilized within the traditional formulation of correlated (many-particle) theory which is based on second quantization and the corresponding (generally nonorthogonal) tensor algebra. In this paper, we present a formalism called scale-adaptive tensor algebra (SATA) which exploits an adaptive representation of tensors of many-body operators via the local adjustment of the basis set quality. Given a series of locally supported fragment bases of a progressively lower quality, we formulate the explicit rules for tensor algebra operations dealing with adaptively resolved tensor operands. The formalism suggested is expected to enhance the applicability and reliability of local correlated many-body methods of electronic structure theory, especially those directly based on atomic orbitals (or any other localized basis functions).

Liakh, Dmitry I↗
DOE OSTI2016

Perspective: How good is DFT for water?

Kohn-Sham density functional theory (DFT) has become established as an indispensable tool for investigating aqueous systems of all kinds, including those important in chemistry, surface science, biology, and the earth sciences. Nevertheless, many widely used approximations for the exchange-correlation (XC) functional describe the properties of pure water systems with an accuracy that is not fully satisfactory. The explicit inclusion of dispersion interactions generally improves the description, but there remain large disagreements between the predictions of different dispersion-inclusive methods. We present here a review of DFT work on water clusters, ice structures, and liquid water, with the aim of elucidating how the strengths and weaknesses of different XC approximations manifest themselves across this variety of water systems. Our review highlights the crucial role of dispersion in describing the delicate balance between compact and extended structures of many different water systems, including the liquid. By referring to a wide range of published work, we argue that the correct description of exchange-overlap interactions is also extremely important, so that the choice of semi-local or hybrid functional employed in dispersion-inclusive methods is crucial. The origins and consequences of beyond-2-body errors of approximate XC functionals are noted, and we also discuss the substantial differences between different representations of dispersion. We propose a simple numerical scoring system that rates the performance of different XC functionals in describing water systems, and we suggest possible future developments.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2025

The origin of the Stokes–Einstein relation in simple dense liquids

Here, we investigate the origin of the universal relation between structural relaxation and diffusion in simple dense liquids, known as the Stokes–Einstein (SE) relation. The fact that this relation, originally derived from a hydrodynamic model of a macroscopic particle in a viscous medium, can describe the microscopic-scale liquid dynamics still eludes understanding. We introduce a new universal measure of structural relaxation in a system of N identical particles based on an explicit decomposition of the configuration space into N! congruent convex polyhedra. This measure makes it possible to quantify the correlation between two distinct particle configurations in terms of their minimal Euclidean distance, optimized with respect to particle permutations. Using this measure alongside a model of independent random walkers under the single-occupancy constraint, we derive a master equation that quantifies the SE relation. It allows us to demonstrate that the universal relation between structural relaxation and diffusion in simple dense liquids is caused by two conditions: (a) the confinement of the dominant density fluctuations to the first coordination shell, manifested by de Gennes narrowing, and (b) Gaussianity of the diffusion process; the former is shown to be violated in low-density fluids, and the latter is known to be violated in supercooled liquids.

Physics - Condensed matter physics↗
DOE OSTI2011

Optimal superdense coding over memory channels

We study the superdense coding capacity in the presence of quantum channels with correlated noise. We investigate both the cases of unitary and nonunitary encoding. Pauli channels for arbitrary dimensions are treated explicitly. The superdense coding capacity for some special channels and resource states is derived for unitary encoding. We also provide an example of a memory channel where nonunitary encoding leads to an improvement in the superdense coding capacity.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2020

Fluctuation dynamics near the QCD critical point

The evolution of nonhydrodynamic slow processes near the QCD critical point is explored with the novel hydro+ framework, which extends the conventional hydrodynamic description by coupling it to additional explicitly evolving slow modes describing long wavelength fluctuations. Here, their slow relaxation is controlled by critical behavior of the correlation length and is independent from gradients of matter density and pressure that control the evolution of the hydrodynamic quantities. In this exploratory study, we follow the evolution of the slow modes on top of a simplified QCD matter background, allowing us to clearly distinguish and study, both separately and in combination, the main effects controlling the dynamics of critical slow modes. In particular, we show how the evolution of the slow modes depends on their wave number, the expansion of and advection by the fluid background, and the behavior of the correlation length. Nonequilibrium contributions from the slow modes to bulk matter properties that affect the bulk dynamics (entropy, pressure, temperature, and chemical potential) are discussed and found to be small.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗
DOE OSTI2018

Observables for possible QGP signatures in central pp collisions

Proton–proton ( pp ) data show collective effects, such as long-range azimuthal correlations and strangeness enhancement, which are similar to phenomenology observed in heavy ion collisions. Using simulations with and without explicit existing models of collective effects, we explore new ways to probe pp collisions at high multiplicity, in order to suggest measurements that could help identify the similarities and differences between large- and small-scale collective effects. In particular, we focus on the properties of jets produced in ultra-central pp collisions in association with a Z boson. We consider observables such as jet energy loss and jet shapes, which could point to the possible existence of an underlying quark-gluon plasma, or other new dynamical effects related to the presence of large hadronic densities.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2025

Advanced Computational Modeling of High-Level Waste Vitrification at the Hanford Site

The U.S. Department of Energy (DOE) has selected vitrification for stabilizing legacy tank waste at the Hanford site, where radioactive waste from plutonium production was historically stored in underground tanks. This waste will be separated into low-activity waste (LAW) and high-level waste (HLW) fractions and processed at the Waste Treatment and Immobilization Plant (WTP). At WTP, glass melters are used for the vitrification of radioactive tank waste, transforming it into a stable borosilicate glass form for safe long-term storage. The melter vessel is constructed from highly durable and heat-resistant materials, where the vitrification process occurs. The main regions that are modeled are the melt pool, plenum, cold cap, riser/discharge chamber, and surrounding structure with insulation layers. Forced convection induced by air bubblers at the base of the melter ensure uniform temperature distribution and provide heat to the cold cap layer. The cold cap is a region of reacting batch feed that floats on top of the molten glass and is where the batch-to-glass reactions occur. Joule heating provided by electrodes mounted along the vertical walls of the melter and immersed directly in the glass, generates the necessary heat for the net endothermic conversion processes that occur in the cold cap. The high temperatures, radioactivity, and opaque nature of the glass prevent direct observation inside the melters. Therefore, computational models are essential for providing insight into factors that affect melter throughput. Thermocouples in the plenum provide operators with plenum temperature measurements. Operational adjustments include bubbling rate, voltage supplied to the electrodes, feed adjustments, and glass removal rate. Different computational fluid dynamics (CFD) models have been developed, each serving a specific purpose. There are CFD models of different scale melters, as well as models that capture the two-phase flow interfaces of rising bubbles in the molten glass or models with a simplified molten glass region so that the surrounding structure and plenum can be feasibly incorporated. Pilot-scale melter models have been developed to serve as validation of the methods employed in the simulation of the full-scale WTP melters. Models incorporating resolved bubbling are used to develop momentum source terms to implement into a single phase, multi-region, steady-state flow model that is being validated by measured process parameters such as glass production rate, voltage, input power, plenum temperatures, etc. The resolved bubbling model uses the multiphase volume of fluid approach to model the system with a high-resolution interface capturing scheme to maintain sharp interfaces between the molten glass and the air phase. The suite of CFD models is continually being improved to incorporate more realistic physics and achieve faster turnaround time. For example, an incremental controller is implemented to automatically adjust electrode voltage within the simulation to a molten glass set point temperature of 1150°C. Newer models feature improved meshes to ensure conformal meshes between regions and eliminate unnecessary mesh refinement in areas that are not of interest (such as boundary layers in offgas ports). Instead of explicitly modeling the structural, refractory, and insulation layers of the melter, a thermal resistance approach is used with published correlations used for boundary conditions. The development of robust and efficient CFD models will be instrumental in enabling the WTP to successfully fulfill its mission of safely stabilizing legacy nuclear waste.

12 - MGMT OF RADIOACTIVE AND NON-RADIOACTIVE WASTE↗
DOE OSTI2014

Density cumulant functional theory from a unitary transformation: N-representability, three-particle correlation effects, and application to O{sub 4}{sup +}

A new approach to density cumulant functional theory is developed that derives density cumulant N-representability conditions from an approximate Fock space unitary transformation. We present explicit equations for the third- and fourth-order two-particle cumulant N-representability, as well as the second-order contributions that depend on the connected three-particle density cumulant. These conditions are used to formulate the ODC-13 method and the non-iterative (λ{sub 3}) correction that employ an incomplete description of the fourth-order two-particle cumulant N-representability and the second-order three-particle correlation effects, respectively. We perform an analysis of the ODC-13 N-representability description for the dissociation of H{sub 2} and apply the ODC-13 method and the (λ{sub 3}) correction to diatomic molecules with multiple bond character and the symmetry-breaking tetraoxygen cation (O{sub 4}{sup +}). For the O{sub 4}{sup +} molecule, the vibrational frequencies of the ODC-13(λ{sub 3}) method do not exhibit spatial symmetry breaking and are in a good agreement with the recent infrared photodissociation experiment. We report the O{sub 4}{sup +} equilibrium structure, harmonic frequencies, and dissociation energy computed using ODC-13(λ{sub 3}) with a diffuse, core-correlated aug-cc-pCVTZ basis set.

74 ATOMIC AND MOLECULAR PHYSICS↗
DOE OSTI2012

NONLINEAR BEHAVIOR OF BARYON ACOUSTIC OSCILLATIONS FROM THE ZEL'DOVICH APPROXIMATION USING A NON-FOURIER PERTURBATION APPROACH

Baryon acoustic oscillations are an excellent technique to constrain the properties of dark energy in the universe. In order to accurately characterize the dark energy equation of state, we must understand the effects of both the nonlinearities and redshift space distortions on the location and shape of the acoustic peak. In this paper, we consider these effects using the Zel'dovich approximation and a novel approach to second-order perturbation theory. The second-order term of the Zel'dovich power spectrum is built from convolutions of the linear power spectrum with polynomial kernels in Fourier space, suggesting that the corresponding term of the Zel'dovich correlation function can be written as a sum of quadratic products of a broader class of correlation functions, expressed through simple spherical Bessel transforms of the linear power spectrum. We show how to systematically perform such a computation. We explicitly prove that our result is the Fourier transform of the Zel'dovich power spectrum and compare our expressions to numerical simulations. Finally, we highlight the advantages of writing the nonlinear expansion in configuration space, as this calculation is easily extended to redshift space, and the higher-order terms are mathematically simpler than their Fourier counterparts.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2015

Cluster correlations in dense matter and equation of state

Correlations in strongly interacting matter at subsaturation densities lead to the formation of clusters and the appearance of phases transitions with a change of thermodynamic properties and chemical composition. These features can be described in a generalized relativistic density functional approach using clusters as explicit degrees of freedom with medium-dependent properties. The model is constructed in order to provide equations of state for astrophysical applications. It can be adapted also to nuclear structure calculations with cluster correlations on the surface of heavy nuclei. The appearance of α-particles modifies the neutron skin thickness of neutron-rich nuclei and affects the correlation with the density dependence of the symmetry energy.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2019

Calculation of Friction Factors and Nusselt Numbers for Twisted Elliptical Tube Heat Exchangers Using Nek5000

Twisted elliptical tube geometries for heat exchanger design are expected to offer significant enhancement in heat transfer with a marginal increase in frictional losses. The presented work focuses on computational fluid dynamics (CFD) simulations of heated molten salt flows through twisted elliptical tube geometries at low modified Froude numbers. In this work, the objectives are to evaluate the available correlations at low Froude numbers and to determine the impact of using a small gap to resolve contact points. The spectral element CFD code Nek5000 was used for all simulations, which were performed in periodic domains of triangular and square unit cells surrounding a single tube through a complete twist using an explicit filtering large eddy simulation (LES) method. The simulation methodology was validated by comparing to the experimental data of Tan et al. Excellent agreement was observed for this comparison. The Dzyubenko correlation for transitional flow was evaluated for a range of Froude numbers. This correlation demonstrated good agreement with LES results at high modified Froude number. As Froude number was decreased toward the bounds of the correlation, the agreement worsened. Cases were then simulated at low Froude number, testing the effects of tube spacing. It was determined that the laminar case for the square unit cell is the most affected by increasing gap size, which should be minimized to mitigate the effect. In the triangular unit cell, the laminar flow regime is also more significantly impacted by increasing gap size compared to the turbulent flow regime which was only marginally impacted.

42 ENGINEERING↗
DOE OSTI2011

Ancilla-assisted sequential approximation of nonlocal unitary operations

We consider the recently proposed (no-go) theorem of Lamata et al.[Phys. Rev. Lett. 101, 180506 (2008)] on the impossibility of sequential implementation of global unitary operations with the aid of an itinerant ancillary system and view the claim within the language of Kraus representation. By virtue of an extremely useful tool for analyzing entanglement properties of quantum operations, namely, operator-Schmidt decomposition, we provide alternative proof to the no-go theorem and also study the role of initial correlations between the qubits and ancilla in sequential preparation of unitary entanglers. Despite the negative response from the no-go theorem, we demonstrate explicitly how the matrix-product operator (MPO) formalism provides a flexible structure to develop protocols for sequential implementation of such entanglers with an optimal fidelity. The proposed numerical technique, which we call variational matrix-product operator (VMPO), offers a computationally efficient tool for characterizing the ''globalness'' and entangling capabilities of nonlocal unitary operations.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗