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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 1,207 records · Page 67
All sourcesNASA NTRSDOE OSTI
DOE OSTI2015

Effect of ensemble generalization on the highest-occupied Kohn-Sham eigenvalue

There are several approximations to the exchange-correlation functional in density-functional theory, which accurately predict total energy-related properties of many-electron systems, such as binding energies, bond lengths, and crystal structures. Other approximations are designed to describe potential-related processes, such as charge transfer and photoemission. However, the development of a functional which can serve the two purposes simultaneously is a long-standing challenge. Trying to address it, we employ in the current work the ensemble generalization procedure proposed by Kraisler and Kronik [Phys. Rev. Lett. 110, 126403 (2013)]. Focusing on the prediction of the ionization potential via the highest occupied Kohn-Sham eigenvalue, we examine a variety of exchange-correlation approximations: the local spin-density approximation, semi-local generalized gradient approximations, and global and local hybrid functionals. Results for a test set of 26 diatomic molecules and single atoms are presented. We find that the aforementioned ensemble generalization systematically improves the prediction of the ionization potential, for various systems and exchange-correlation functionals, without compromising the accuracy of total energy-related properties. We specifically examine hybrid functionals. These depend on a parameter controlling the ratio of semi-local to non-local functional components. The ionization potential obtained with ensemble-generalized functionals is found to depend only weakly on the parameter value, contrary to common experience with non-generalized hybrids, thus eliminating one aspect of the so-called “parameter dilemma” of hybrid functionals.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2021

Low-energy effective quantum field theoretic description of excitations about soliton configurations

Solitons are the classical field configurations connecting two trivial vacua. These are also the solutions of classical field equations of motion with particle-like properties. Moreover, they are localized in space, having finite energy, and are stable against decay into radiation. The coherent state description of kink-solitons is discussed in the present article. Further, the relation between topological solitons and occupation numbers corresponding to low momentum excitations are also discussed coherently. The description of the low energy excitations about solitons in quantum field theory is the main theme of this article. Further, a few physical observables, namely some low order correlation functions, are computed up to certain integral forms. Furthermore, we have shown that it is possible to detect the presence of soliton-like classical configurations in many-particle systems from the nature of the one-point function and non-conservation of momentum feature of one-point, two-point and three-point functions in this low-energy effective field theory of these excitations.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2014

Inflaton fluctuations in the presence of cosmological defects

We study quantum fluctuations of a free massless scalar field during inflation in the presence of a point, line, or plane defect such as a black hole, cosmic string, or domain wall, using a perturbative expansion in powers of small defect parameters. We provide results for the scalar two-point correlation functions that show explicitly a small violation of translational invariance during inflation.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2019

Electronic Structure and Optical Absorption Spectra of Gold Fullerenes Au{sub 16} and Au{sub 20}

The electronic and optical properties of gold fullerenes are studied in the framework of the Hubbard model. The expressions of the Fourier transforms of anticommutator Green functions have been obtained for gold fullerenes Au{sub 16} and Au{sub 20}, the poles of which determine the energy spectrum of the system under consideration. The calculations are performed for the thermodynamic means that characterize jumps of electrons from a nanosystem site to a neighboring site, the correlation functions demonstrating the possibility of existing two d electrons with oppositely oriented spin projections on the same site of the fullerenes consisting of gold atoms. The optical absorption spectra are presented. The optical absorption peaks of ions Au{sub 20}{sup −} and Au{sub 16}{sup −} correspond to a near-infrared spectral region, where the light absorption by blood or a soft tissue is vanishingly small; thus, these ions can be used as a new class of contrast improvements and phototherapeutic means for diagnostics and treatment of cancer.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2026

Insights into Nonelectroactive C–C Bond Formation on Cu(100) during Electrochemical CO 2 Reduction from Multiconfigurational Wavefunction Theory

Carbon–carbon (C–C) bond formation is necessary for hydrocarbon (and oxygenate) synthesis beyond methane (and formate/formic acid) during electrochemical CO and CO 2 reduction (ECOR and ECO 2 R). Cu has notable ability to form hydrocarbons compared to other pure metals. In particular, the (100) facet of face-centered cubic Cu forms ethylene competitively with H 2 and methane during both ECOR and ECO 2 R. Past simulations based on density functional theory (DFT) with standard exchange-correlation functional approximations predict fast nonelectroactive C–C bond formation channels involving adsorbed (*) CO together with another *CO, formyl (*CHO), or hydroxymethylidyne (*COH), forming OC*–*CO, OC*–CHO*, and OC*–*COH, respectively. Such simulations support the prevailing hypothesis that emergence of C 2 products is kinetically determined at the early stages of the reduction chemistry. Here we show, via simulations with more accurate many-body, i.e., “correlated”, wavefunction theory (enabled by an embedding scheme), that the coupling of *CO with a *CO or a *COH (previously predicted at the same level of theory to kinetically dominate over *CHO as the one-electron reduction product of *CO) is highly activated (kinetically impeded), with free energy barriers >1 eV, in contradiction to previous DFT-based simulations. Intriguingly, we find that the coupling of two adjacent *COHs incurs only a small barrier (<0.3 eV) and is exoergic (< –1 eV); however, given the predicted low surface mobility of *COH, the emergence of HOC*–*COH is also improbable, at least at low *COH coverages. We therefore conclude that it is highly unlikely for *CO to participate in nonelectroactive C–C bond formation on pristine Cu(100), contrary to conventional wisdom, and that the energetically favorable *COH dimerization may occur only after substantial buildup of *COH on the surface.

adsorption↗
DOE OSTI2021

From Anderson localization on random regular graphs to many-body localization

Highlights: • Anderson transition from ergodicity to localization on random regular graphs (RRG). • Analytical, pool method, and exact-diagonalization study of correlations on RRG. • Many-body localization (MBL) to ergodicity transition: quantum dots and spin chains. • Dynamical eigenstate correlation functions in RRG and MBL problems. • Anderson localization on RRG as a toy model for MBL. The article reviews the physics of Anderson localization on random regular graphs (RRG) and its connections to many-body localization (MBL) in disordered interacting systems. Properties of eigenstate and energy level correlations in delocalized and localized phases, as well at criticality, are discussed. In the many-body part, models with short-range and power-law interactions are considered, as well as the quantum-dot model representing the limit of the “most long-range” interaction. Central themes – which are common to the RRG and MBL problems – include ergodicity of the delocalized phase, localized character of the critical point, strong finite-size effects, and fractal scaling of eigenstate correlations in the localized phase.

36 MATERIALS SCIENCE↗
DOE OSTI2014

A 32-channel photon counting module with embedded auto/cross-correlators for real-time parallel fluorescence correlation spectroscopy

Fluorescence correlation spectroscopy (FCS) is a well-established technique to study binding interactions or the diffusion of fluorescently labeled biomolecules in vitro and in vivo. Fast FCS experiments require parallel data acquisition and analysis which can be achieved by exploiting a multi-channel Single Photon Avalanche Diode (SPAD) array and a corresponding multi-input correlator. This paper reports a 32-channel FPGA based correlator able to perform 32 auto/cross-correlations simultaneously over a lag-time ranging from 10 ns up to 150 ms. The correlator is included in a 32 × 1 SPAD array module, providing a compact and flexible instrument for high throughput FCS experiments. However, some inherent features of SPAD arrays, namely afterpulsing and optical crosstalk effects, may introduce distortions in the measurement of auto- and cross-correlation functions. We investigated these limitations to assess their impact on the module and evaluate possible workarounds.

46 INSTRUMENTATION RELATED TO NUCLEAR SCIENCE AND ↗
DOE OSTI2013

Application of THz probe radiation in low-coherent tomographs based on spatially separated counterpropagating beams

A principle of designing a high-resolution low-coherent THz tomograph, which makes it possible to investigate media with a high spatial resolution (in the range λ{sub 0} – 2λ{sub 0}, where λ{sub 0} is the average probe wavelength) is considered. The operation principle of this tomograph implies probing a medium by radiation with a coherence length of 8λ{sub 0} and recording a hologram of a focused image of a fixed layer of this medium using spatially separated counterpropagating object and reference beams. Tomograms of the medium studied are calculated using a temporal approach based on application of the time correlation function of probe radiation. (terahertz radiation)

46 INSTRUMENTATION RELATED TO NUCLEAR SCIENCE AND ↗
DOE OSTI2014

Why does the effective field theory of inflation work?

The effective field theory (EFT) of inflation has become the preferred method for computing cosmological correlation functions of the curvature fluctuation, ζ. It makes explicit use of the soft breaking of time diffeomorphisms by the inflationary background to organize the operators expansion in the action of the Goldstone mode π associated with this breaking. Despite its ascendancy, there is another method for calculating ζ correlators, involving the direct calculation of the so-called Horndeski action order by order in powers of ζ and its derivatives. The question we address in this work is whether or not the ζ correlators calculated in these seemingly different ways are in fact the same. The answer is that the actions to cubic order in either set of variables do indeed give rise to the same ζ bispectra, but that to make this equivalence manifest requires a careful understanding of the non-linear transformations relating π to ζ and how boundary terms in the actions are affected by imposing this relation. As a by product of our study we find that the calculations in the π language can be simplified considerably in a way that allows us to use only the linear part of the π−ζ relation simply by changing the coefficients of some of the operators in the EFT. We also note that a proper accounting of the boundary terms will be of the greatest importance when computing the bispectrum for more general initial states than the Bunch-Davies one.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2013

THE LBT BOOeTES FIELD SURVEY. I. THE REST-FRAME ULTRAVIOLET AND NEAR-INFRARED LUMINOSITY FUNCTIONS AND CLUSTERING OF BRIGHT LYMAN BREAK GALAXIES AT Z {approx} 3

We present a deep LBT/LBC U{sub spec}-band imaging survey (9 deg{sup 2}) covering the NOAO Booetes field. A total of 14,485 Lyman break galaxies (LBGs) at z {approx} 3 are selected, which are used to measure the rest-frame UV luminosity function (LF). The large sample size and survey area reduce the LF uncertainties due to Poisson statistics and cosmic variance by {>=}3 compared to previous studies. At the bright end, the LF shows excess power compared to the best-fit Schechter function, which can be attributed to the contribution of z {approx} 3 quasars. We compute the rest-frame near-infrared LF and stellar mass function (SMF) of z {approx} 3 LBGs based on the R-band and [4.5 {mu}m]-band flux relation. We investigate the evolution of the UV LFs and SMFs between z {approx} 7 and z {approx} 3, which supports a rising star formation history in the LBGs. We study the spatial correlation function of two bright LBG samples and estimate their average host halo mass. We find a tight relation between the host halo mass and the galaxy star formation rate (SFR), which follows the trend predicted by the baryonic accretion rate onto the halo, suggesting that the star formation in LBGs is fueled by baryonic accretion through the cosmic web. By comparing the SFRs with the total baryonic accretion rates, we find that cosmic star formation efficiency is about 5%-20% and it does not evolve significantly with redshift, halo mass, or galaxy luminosity.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2012

On the alternatives for bath correlators and spectral densities from mixed quantum-classical simulations

We investigate on the procedure of extracting a 'spectral density' from mixed QM/MM calculations and employing it in open quantum systems models. In particular, we study the connection between the energy gap correlation function extracted from ground state QM/MM and the bath spectral density used as input in open quantum system approaches. We introduce a simple model which can give intuition on when the ground state QM/MM propagation will give the correct energy gap. We also discuss the role of higher order correlators of the energy-gap fluctuations which can provide useful information on the bath. Further, various semiclassical corrections to the spectral density, are applied and investigated. Finally, we apply our considerations to the photosynthetic Fenna-Matthews-Olson complex. For this system, our results suggest the use of the Harmonic prefactor for the spectral density rather than the Standard one, which was employed in the simulations of the system carried out to date.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2012

Conformal consistency relations for single-field inflation

We generalize the single-field consistency relations to capture not only the leading term in the squeezed limit — going as 1/q{sup 3}, where q is the small wavevector — but also the subleading one, going as 1/q{sup 2}. This term, for an (n+1)-point function, is fixed in terms of the variation of the n-point function under a special conformal transformation; this parallels the fact that the 1/q{sup 3} term is related with the scale dependence of the n-point function. For the squeezed limit of the 3-point function, this conformal consistency relation implies that there are no terms going as 1/q{sup 2}. We verify that the squeezed limit of the 4-point function is related to the conformal variation of the 3-point function both in the case of canonical slow-roll inflation and in models with reduced speed of sound. In the second case the conformal consistency conditions capture, at the level of observables, the relation among operators induced by the non-linear realization of Lorentz invariance in the Lagrangian. These results mean that, in any single-field model, primordial correlation functions of ζ are endowed with an SO(4,1) symmetry, with dilations and special conformal transformations non-linearly realized by ζ. We also verify the conformal consistency relations for any n-point function in models with a modulation of the inflaton potential, where the scale dependence is not negligible. Finally, we generalize (some of) the consistency relations involving tensors and soft internal momenta.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2012

REVISING THE HALOFIT MODEL FOR THE NONLINEAR MATTER POWER SPECTRUM

Based on a suite of state-of-the-art high-resolution N-body simulations, we revisit the so-called halofit model as an accurate fitting formula for the nonlinear matter power spectrum. While the halofit model has frequently been used as a standard cosmological tool to predict the nonlinear matter power spectrum in a universe dominated by cold dark matter, its precision has been limited by the low resolution of N-body simulations used to determine the fitting parameters, suggesting the necessity of an improved fitting formula at small scales for future cosmological studies. We run high-resolution N-body simulations for 16 cosmological models around the Wilkinson Microwave Anisotropy Probe best-fit cosmological parameters (one-, three-, five-, and seven-year results), including dark energy models with a constant equation of state. The simulation results are used to re-calibrate the fitting parameters of the halofit model so as to reproduce small-scale power spectra of the N-body simulations, while keeping the precision at large scales. The revised fitting formula provides an accurate prediction of the nonlinear matter power spectrum in a wide range of wavenumbers (k {<=} 30 h Mpc{sup -1}) at redshifts 0 {<=} z {<=} 10, with 5% precision for k {<=} 1 h Mpc{sup -1} at 0 {<=} z {<=} 10 and 10% for 1 {<=} k {<=} 10 h Mpc{sup -1} at 0 {<=} z {<=} 3. We discuss the impact of the improved halofit model on weak-lensing power spectra and correlation functions, and show that the improved model better reproduces ray-tracing simulation results.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2015

The squeezed limit of the bispectrum in multi-field inflation

We calculate the squeezed limit of the bispectrum produced by inflation with multiple light fields. To achieve this we allow for different horizon exit times for each mode and calculate the intrinsic field-space three-point function in the squeezed limit using soft-limit techniques. We then use the δ N formalism from the time the last mode exits the horizon to calculate the bispectrum of the primordial curvature perturbation. We apply our results to calculate the spectral index of the halo bias, n{sub δ b}, an important observational probe of the squeezed limit of the primordial bispectrum and compare our results with previous formulae. We give an example of a curvaton model with n{sub δ b} ∼ O(n{sub s}−1) for which we find a 20% correction to observable parameters for squeezings relevant to future experiments. For completeness, we also calculate the squeezed limit of three-point correlation functions involving gravitons for multiple field models.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2013

Study of the Z{sub 3} symmetry in QCD at finite temperature and chemical potential using a worm algorithm

Traditional Monte Carlo simulations of QCD in the presence of a baryon chemical potential are plagued by the complex phase problem and new numerical approaches are necessary for studying the phase diagram of the theory. In this work we consider a Z{sub 3} Polyakov loop model for the deconfining phase transition in QCD and discuss how a flux representation of the model in terms of dimer and monomer variable solves the complex action problem. We present results of numerical simulations using a worm algorithm for the specific heat and two-point correlation function of Polyakov loops. Evidences of a first order deconfinement phase transition are discussed.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
NASA NTRS1987

Radar scene generation for tactical decision aids

The Mueller matrix and polarization covariance matrix for polarimetric radar systems was studied. The clutter is modeled by a layer of random permittivity, described by a three-dimensional correlation function, with variance, and horizontal and vertical correlation lengths. A general mixing formula was derived for discrete scatters immersed in a host medium. The results are applicable to general multiphase mixtures. The strong fluctuation theory was used to derive the backscattering cross sections, and was further extended to include higher order co-polarized and cross-polarized moments. A two-layer anisotropic random medium model was developed for the active and passive remote sensing of ice fields. A three-layer random medium model was adopted to study the volume scattering effects for the active and passive microwave remote sensing of snow-covered ice fields. The snow layer was simulated by an isotropic random medium and the ice layer by an anisotropic random medium. The vegetation canopy and snow-covered ice field were studied with a three-layer model, an isotropic random medium layer overlying an anisotropic random medium. The dyadic Green's function of the three-layer medium and the scattered electromagnetic intensities with Born approximation were calculated.

Kong, J. A.↗
NASA NTRS2010

Blunt-Body Entry Vehicle Aerothermodynamics: Transition and Turbulence on the CEV and MSL Configurations

Recent, current, and planned NASA missions that employ blunt-body entry vehicles pose aerothermodynamic problems that challenge the state-of-the art of experimental and computational methods. The issues of boundary-layer transition and turbulent heating on the heat shield have become important in the designs of both the Mars Science Laboratory and Crew Exploration Vehicle. While considerable experience in these general areas exists, that experience is mainly derived from simple geometries; e.g. sharp-cones and flat-plates, or from lifting bodies such as the Space Shuttle Orbiter. For blunt-body vehicles, application of existing data, correlations, and comparisons is questionable because an all, or mostly, subsonic flow field is produced behind the bow shock, as compared to the supersonic (or even hypersonic) flow of other configurations. Because of the need for design and validation data for projects such as MSL and CEV, many new experimental studies have been conducted in the last decade to obtain detailed boundary-layer transition and turbulent heating data on this class of vehicle. In this paper, details of several of the test programs are reviewed. The laminar and turbulent data from these various test are shown to correlate in terms of edge-based Stanton and Reynolds number functions. Correlations are developed from the data for transition onset and turbulent heating augmentation as functions of momentum thickness Reynolds number. These correlation can be employed as engineering-level design and analysis tools.

Hollis, Brian R.↗
DOE OSTI2013

THE DETECTION OF THE LARGE-SCALE ALIGNMENT OF MASSIVE GALAXIES AT z {approx} 0.6

We report on the detection of the alignment between galaxies and large-scale structure at z {approx} 0.6 based on the CMASS galaxy sample from the Baryon Oscillation Spectroscopy Survey Data Release 9. We use two statistics to quantify the alignment signal: (1) the alignment two-point correlation function that probes the dependence of galaxy clustering at a given separation in redshift space on the projected angle ({theta}{sub p}) between the orientation of galaxies and the line connecting to other galaxies, and (2) the cos (2{theta})-statistic that estimates the average of cos (2{theta}{sub p}) for all correlated pairs at a given separation s. We find a significant alignment signal out to about 70 h {sup -1} Mpc in both statistics. Applications of the same statistics to dark matter halos of mass above 10{sup 12} h {sup -1} M{sub Sun} in a large cosmological simulation show scale-dependent alignment signals similar to the observation, but with higher amplitudes at all scales probed. We show that this discrepancy may be partially explained by a misalignment angle between central galaxies and their host halos, though detailed modeling is needed in order to better understand the link between the orientations of galaxies and host halos. In addition, we find systematic trends of the alignment statistics with the stellar mass of the CMASS galaxies, in the sense that more massive galaxies are more strongly aligned with the large-scale structure.

79 ASTRONOMY AND ASTROPHYSICS↗