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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 415 records · Page 23
All sourcesNASA NTRSDOE OSTI
DOE OSTI2019

Cosmological constraints from galaxy–lensing cross-correlations using BOSS galaxies with SDSS and CMB lensing

ABSTRACT We present cosmological parameter constraints based on a joint modelling of galaxy–lensing cross-correlations and galaxy clustering measurements in the SDSS, marginalizing over small-scale modelling uncertainties using mock galaxy catalogues, without explicit modelling of galaxy bias. We show that our modelling method is robust to the impact of different choices for how galaxies occupy dark matter haloes and to the impact of baryonic physics (at the $\sim 2{{\ \rm per\ cent}}$ level in cosmological parameters) and test for the impact of covariance on the likelihood analysis and of the survey window function on the theory computations. Applying our results to the measurements using galaxy samples from BOSS and lensing measurements using shear from SDSS galaxies and CMB lensing from Planck, with conservative scale cuts, we obtain $S_8\equiv \left(\frac{\sigma _8}{0.8228}\right)^{0.8}\left(\frac{\Omega _\mathrm{ m}}{0.307}\right)^{0.6}=0.85\pm 0.05$ (stat.) using LOWZ × SDSS galaxy lensing, and S8 = 0.91 ± 0.1 (stat.) using combination of LOWZ and CMASS × Planck CMB lensing. We estimate the systematic uncertainty in the galaxy–galaxy lensing measurements to be $\sim 6{{\ \rm per\ cent}}$ (dominated by photometric redshift uncertainties) and in the galaxy–CMB lensing measurements to be $\sim 3{{\ \rm per\ cent}}$, from small-scale modelling uncertainties including baryonic physics.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2022

Electronic structure of intrinsic defects in c -gallium nitride: Density functional theory study without the jellium approximation

Here, we report the first nonjellium, systematic, density functional theory (DFT) study of intrinsic and extrinsic defects and defect levels in zinc-blende (cubic) gallium nitride. We use the local moment counter charge (LMCC) method, the standard Perdew-Becke-Ernzerhoff (PBE) exchange-correlation potential, and two pseudopotentials, where the Ga 3$\textit{d}$ orbitals are either in the core ($d^0$) or explicitly in the valence set ($d^{10}$). We studied 64, 216, 512, and 1000 atom supercells, and demonstrated convergence to the infinite limit, crucial for delineating deep from shallow states near band edges, and for demonstrating the elimination of finite cell-size errors. Contrary to common claims, we find that exact exchange is not required to obtain defect levels across the experimental band gap. As was true in silicon, silicon carbide, and gallium arsenide, the extremal LMCC defect levels of the aggregate of defects yield an effective LMCC defect band gap that is within 10% of the experimental gap (3.3 eV) for both pseudopotentials. We demonstrate that the gallium vacancy is more complicated than previously reported. There is dramatic metastability–a nearest-neighbor nitrogen atom shifts into the gallium site, forming an antisite, nitrogen vacancy pair, which is more stable than the simple vacancy for positive charge states. Our assessment of the $d^0$ and $d^{10}$ pseudopotentials yields minimal differences in defect structures and defect levels. The better agreement of the $d^0$ lattice constant with experiment suggests that the more computationally economical $d^0$ pseudopotentials are sufficient to achieve the fidelity possible within the physical accuracy of DFT, and thereby enable calculations in larger supercells necessary to demonstrate convergence with respect to finite size supercell errors.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2025

Toward the Analytic Bootstrap of Energy Correlators

In this paper, we present a framework for the analytic bootstrap of three-point energy correlators, a crucial observable in N = 4 N=4 super Yang-Mills theory and quantum chromodynamics (QCD). Our approach combines spherical contour techniques, general physical constraints such as pole cancellations, and power correction data in the singular limits to determine its analytic expression. In contrast to previous bootstrap studies restricted to scattering amplitudes for supersymmetric theories, our framework makes use of the properties of Feynman integrals, marking a significant step toward bootstrapping realistic QCD observables. Using this method, we derive analytic expressions for leading-order three-point energy correlators with equal and unequal energy weights, where the latter are crucial ingredients for projected N N-point energy correlators. We also apply the recently developed technique of analytic regression with lattice reduction as a way to bypass needing explicit expressions for the singular limits. Bridging theoretical advances in scattering amplitudes with the renewed interest in weighted cross-sections, our work opens the door to precision tests of QCD dynamics through analytic event-shape predictions.

Gong, Jianyu [State Key Laboratory]↗
NASA NTRS1975

Users manual for flight control design programs

Computer programs for the design of analog and digital flight control systems are documented. The program DIGADAPT uses linear-quadratic-gaussian synthesis algorithms in the design of command response controllers and state estimators, and it applies covariance propagation analysis to the selection of sampling intervals for digital systems. Program SCHED executes correlation and regression analyses for the development of gain and trim schedules to be used in open-loop explicit-adaptive control laws. A linear-time-varying simulation of aircraft motions is provided by the program TVHIS, which includes guidance and control logic, as well as models for control actuator dynamics. The programs are coded in FORTRAN and are compiled and executed on both IBM and CDC computers.

Nalbandian, J. Y.↗
DOE OSTI2018

On the geometric dependence of the molecular dipole polarizability in water: A benchmark study of higher-order electron correlation, basis set incompleteness error, core electron effects, and zero-point vibrational contributions

In this work, we investigate how geometric changes influence the static dipole polarizability ($α$) of a water molecule by explicitly computing the corresponding dipole polarizability surface (DPS) across 3125 total (1625 symmetry-unique) geometries using linear response coupled cluster theory including single, double, and triple excitations (LR-CCSDT) and the doubly augmented triple-$ζ$ basis set (d-aug-cc-pVTZ). Analytical formulae based on power series expansions of this $ab initio$ surface are generated using linear least-squares analysis and provide highly accurate estimates of this quantity as a function of molecular geometry (i.e., bond and angle variations) in a computationally tractable manner. An additional database, which consists of 25 representative molecular geometries and incorporates a more thorough treatment of both basis sets and core electron effects, is provided as a current benchmark for this quantity and the corresponding leading-order $C_6$ dispersion coefficient. This database has been utilized to assess the importance of these effects as well as the relative accuracy that can be obtained using several quantum chemical methods and a library of density functional approximations. In addition to high-level electron correlation methods (like CCSD) and our analytical least-squares formulae, we find that the SCAN0, PBE0, MN15, and B97-2 hybrid functionals yield the most accurate descriptions of the molecular polarizability tensor in H 2 O. Using first-order perturbation theory, we compute the zero-point vibrational correction to $α$ at the CCSDT/d-aug-cc-pVTZ level and find that this correction contributes approximately 3% to the isotropic ($α$ iso ) and nearly 50% to the anisotropic ($α$ aniso ) polarizability values. In doing so, we find that $α$ iso = 9.8307 bohr 3 , which is in excellent agreement with the experimental value of 9.83 ± 0.02 bohr 3 provided by Russell and Spackman. The DPS reported herein provides a benchmark-quality quantum mechanical estimate of this fundamental quantity of interest and should find extensive use in the development (and assessment) of next-generation force fields and machine-learning based approaches for modeling water in complex condensed-phase environments.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
NASA NTRS1981

Computing aerodynamic sound using advanced statistical turbulence theories

It is noted that the calculation of turbulence-generated aerodynamic sound requires knowledge of the spatial and temporal variation of Q sub ij (xi sub k, tau), the two-point, two-time turbulent velocity correlations. A technique is presented to obtain an approximate form of these correlations based on closure of the Reynolds stress equations by modeling of higher order terms. The governing equations for Q sub ij are first developed for a general flow. The case of homogeneous, stationary turbulence in a unidirectional constant shear mean flow is then assumed. The required closure form for Q sub ij is selected which is capable of qualitatively reproducing experimentally observed behavior. This form contains separation time dependent scale factors as parameters and depends explicitly on spatial separation. The approximate forms of Q sub ij are used in the differential equations and integral moments are taken over the spatial domain. The velocity correlations are used in the Lighthill theory of aerodynamic sound by assuming normal joint probability.

Hecht, A. M.↗
DOE OSTI2011

PROBABILITY DISTRIBUTION FUNCTIONS OF COSMOLOGICAL LENSING: CONVERGENCE, SHEAR, AND MAGNIFICATION

We perform high-resolution ray-tracing simulations to investigate probability distribution functions (PDFs) of lensing convergence, shear, and magnification on distant sources up to the redshift of z{sub s} = 20. We pay particular attention to the shot noise effect in N-body simulations by explicitly showing how it affects the variance of the convergence. We show that the convergence and magnification PDFs are closely related to each other via the approximate relation {mu} = (1 - {kappa}){sup -2}, which can reproduce the behavior of PDFs surprisingly well up to the high magnification tail. The mean convergence measured in the source plane is found to be systematically negative, rather than zero as often assumed, and is correlated with the convergence variance. We provide simple analytical formulae for the PDFs, which reproduce simulated PDFs reasonably well for a wide range of redshifts and smoothing sizes. As explicit applications of our ray-tracing simulations, we examine the strong-lensing probability and the magnification effects on the luminosity functions of distant galaxies and quasars.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2023

Coarse-grained explicit-solvent molecular dynamics simulations of semidilute unentangled polyelectrolyte solutions

In this study, we present results from explicit-solvent coarse-grained molecular dynamics (MD) simulations of fully charged, salt-free, and unentangled polyelectrolytes in semidilute solutions. The inclusion of a polar solvent in the model allows for a more physical representation of these solutions at concentrations, where the assumptions of a continuum dielectric medium and screened hydrodynamics break down. The collective dynamic structure factor of polyelectrolytes, S(q, t), showed that at q > q*, where q* = 2π/ξ is the polyelectrolyte peak in the structure factor S(q) and ξ is the correlation length, the relaxation time obtained from fits to stretched exponential was $\tau$ KWW ~ q -3 , which describes unscreened Zimm-like dynamics. This is in contrast to implicit-solvent simulations using a Langevin thermostat where $\tau$ KWW ~ q -2 . At q < q*, a crossover region was observed that eventually transitions to another inflection point $\tau$ KWW ~ q -2 at length scales larger than ξ for both implicit- and explicit-solvent simulations. The simulation results were also compared to scaling predictions for correlation length, ξ ~ c$-½\atop{p}$, specific viscosity, η sp ~ c$½\atop{p}$, and diffusion coefficient, D ~ c$0\atop{p}$, where c p is the polyelectrolyte concentration. The scaling prediction for ξ holds; however, deviations from the predictions for η sp and D were observed for systems at higher c p , which are in qualitative agreements with recent experimental results. This study highlights the importance of explicit-solvent effects in molecular dynamics simulations, particularly in semidilute solutions, for a better understanding of polyelectrolyte solution behavior.

36 MATERIALS SCIENCE↗
DOE OSTI2019

Closed hierarchies and non-equilibrium steady states of driven systems

We present a class of tractable non-equilibrium dynamical quantum systems which includes combinations of injection, detection and extraction of particles interspersed by unitary evolution. We show how such operations generate a hierarchy of equations tying lower correlation functions with higher order ones. The hierarchy closes for particular choices of measurements and leads to a rich class of evolutions whose long time behavior can be simulated efficiently. In particular, we use the method to describe the dynamics of current generation through a generalized quantum exclusion process, and exhibit an explicit formula for the long time energy distribution in the limit of weak driving.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2018

Quantum Monte Carlo formalism for dynamical pions and nucleons

In most simulations of nonrelativistic nuclear systems, the wave functions found solving the many-body Schrodinger equations describe the quantum-mechanical amplitudes of the nucleonic degrees of freedom. In those simulations the pionic contributions are encoded in nuclear potentials and electroweak currents, and they determine the low-momentum behavior. In this work we present an alternative quantum Monte Carlo formalism in which both relativistic pions and nonrelativistic nucleons are explicitly included in the quantum-mechanical states of the system. We report the renormalization of the nucleon mass as a function of the momentum cutoff, a Euclidean time density correlation function that deals with the short-time nucleon diffusion, and the pion cloud density and momentum distributions. In the two-nucleon sector we show that the interaction of two static nucleons at large distances reduces to the one-pion exchange potential, and we fit the low-energy constants of the contact interactions to reproduce the binding energy of the deuteron and two neutrons in finite volumes. We show that the method can be readily applied to light-nuclei.

Madeira, Lucas↗
DOE OSTI2011

Task-based weights for photon counting spectral x-ray imaging

Purpose: To develop a framework for taking the spatial frequency composition of an imaging task into account when determining optimal bin weight factors for photon counting energy sensitive x-ray systems. A second purpose of the investigation is to evaluate the possible improvement compared to using pixel based weights. Methods: The Fourier based approach of imaging performance and detectability index d' is applied to pulse height discriminating photon counting systems. The dependency of d' on the bin weight factors is made explicit, taking into account both differences in signal and noise transfer characteristics across bins and the spatial frequency dependency of interbin correlations from reabsorbed scatter. Using a simplified model of a specific silicon detector, d' values for a high and a low frequency imaging task are determined for optimal weights and compared to pixel based weights. Results: The method successfully identifies bins where a large point spread function degrades detection of high spatial frequency targets. The method is also successful in determining how to downweigh highly correlated bins. Quantitative predictions for the simplified silicon detector model indicate that improvements in the detectability index when applying task-based weights instead of pixel based weights are small for high frequency targets, but could be in excess of 10% for low frequency tasks where scatter-induced correlation otherwise degrade detectability. Conclusions: The proposed method makes the spatial frequency dependency of complex correlation structures between bins and their effect on the system detective quantum efficiency easier to analyze and allows optimizing bin weights for given imaging tasks. A potential increase in detectability of double digit percents in silicon detector systems operated at typical CT energies (100 kVp) merits further evaluation on a real system. The method is noted to be of higher relevance for silicon detectors than for cadmium (zink) telluride detectors.

46 INSTRUMENTATION RELATED TO NUCLEAR SCIENCE AND ↗
NASA NTRS1989

Interaction between strong longitudinal vortices and turbulent boundary layers

The latest stages of work on the interaction between longitudinal vortices and turbulent boundary layers show that very large changes in turbulence structure occur when the vortices are strong (crossflow angles of order 20 deg). The changes are poorly correlated by current turbulence models and go well beyond the rotation of the stress tensor in the vortex region that is explicitly represented by the exact 'generation' (exchange) terms in the Reynolds-stress transport equations. Measurements in the interaction between a burst vortex and a boundary layer show qualitatively similar results to the unburst case, but shed useful light on the bursting process itself.

Cutler, A. D.↗
NASA NTRS2004

Crash Simulation of a Vertical Drop Test of a Commuter-Class Aircraft

A finite element model of an ATR42-300 commuter-class aircraft was developed and a crash simulation was executed. Analytical predictions were correlated with data obtained from a 30-ft/s (9.14-m/s) vertical drop test of the aircraft. The purpose of the test was to evaluate the structural response of the aircraft when subjected to a severe, but survivable, impact. The aircraft was configured with seats, dummies, luggage, and other ballast. The wings were filled with 8,700 lb. (3,946 kg) of water to represent the fuel. The finite element model, which consisted of 57,643 nodes and 62,979 elements, was developed from direct measurements of the airframe geometry. The seats, dummies, luggage, fuel, and other ballast were represented using concentrated masses. The model was executed in LS-DYNA, a commercial code for performing explicit transient dynamic simulations. Predictions of structural deformation and selected time-history responses were generated. The simulation was successfully validated through extensive test-analysis correlation.

Jackson, Karen E.↗
DOE OSTI2016

Transport properties in dilute UN ( X ) solid solutions ( X = Xe , Kr )

Uranium nitride (UN) is a candidate fuel for current GEN III fission reactors, for which it is investigated as an accident-tolerant fuel, as well as for future GEN IV reactors. In this study, we investigate the kinetic properties of gas fission products (Xe and Kr) in UN. Binding and migration energies are obtained using density functional theory, with an added Hubbard correlation to model f electrons, and the occupation matrix control scheme to avoid metastable states. These energies are then used as input for the self-consistent mean field method which enables to determine transport coefficients for vacancy-mediated diffusion of Xe and Kr on the U sublattice. The magnetic ordering of the UN structure is explicitly taken into account, for both energetic and transport properties. Solute diffusivities are compared with experimental measurements and the effect of various parameters on the theoretical model is carefully investigated. We find that kinetic correlations are very strong in this system, and that despite atomic migration anisotropy, macroscopic solute diffusivities show limited anisotropy. Our model indicates that the discrepancy between experimental measurements probably results from different irradiation conditions, and hence different defect concentrations.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2013

Extremely correlated Fermi liquids in the limit of infinite dimensions

We study the infinite spatial dimensionality limit (d→∞) of the recently developed Extremely Correlated Fermi Liquid (ECFL) theory (Shastry 2011, 2013) [17,18] for the t–J model at J=0. We directly analyze the Schwinger equations of motion for the Gutzwiller projected (i.e. U=∞) electron Green’s function G. From simplifications arising in this limit d→∞, we are able to make several exact statements about the theory. The ECFL Green’s function is shown to have a momentum independent Dyson (Mori) self energy. For practical calculations we introduce a partial projection parameter λ, and obtain the complete set of ECFL integral equations to O(λ{sup 2}). In a related publication (Zitko et al. 2013) [23], these equations are compared in detail with the dynamical mean field theory for the large U Hubbard model. Paralleling the well known mapping for the Hubbard model, we find that the infinite dimensional t–J model (with J=0) can be mapped to the infinite-U Anderson impurity model with a self-consistently determined set of parameters. This mapping extends individually to the auxiliary Green’s function g and the caparison factor μ. Additionally, the optical conductivity is shown to be obtainable from G with negligibly small vertex corrections. These results are shown to hold to each order in λ. -- Highlights: •Infinite-dimensional t–J model (J=0) studied within new ECFL theory. •Mapping to the infinite U Anderson model with self consistent hybridization. •Single particle Green’s function determined by two local self energies. •Partial projection through control variable λ. •Expansion carried out to O(λ{sup 2}) explicitly.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2012

Retention of Conformational Entropy upon Calmodulin Binding to Target Peptides is Driven by Transient Salt Bridges

Calmodulin (CaM) is a highly flexible calcium-binding protein that mediates signal transduction through an ability to differentially bind to highly variable binding sequences in target proteins. To identify how binding affects CaM motions, and its relationship to conformational entropy and target peptide sequence, we have employed fully atomistic, explicit solvent molecular dynamics simulations of unbound CaM and CaM bound to five different target peptides. The calculated CaM conformational binding entropies correlate with experimentally derived conformational entropies with a correlation coefficient R2 of 0.95. Selected side-chain interactions with target peptides restrain interhelical loop motions, acting to tune the conformational entropy of the bound complex via widely distributed CaM motions. In the complex with the most conformational entropy retention (CaM in complex with the neuronal nitric oxide synthase binding sequence), Lys-148 at the C-terminus of CaM forms transient salt bridges alternating between Glu side chains in the N-domain, the central linker, and the binding target. Additional analyses of CaM structures, fluctuations, and CaM-target interactions illuminate the interplay between electrostatic, side chain, and backbone properties in the ability of CaM to recognize and discriminate against targets by tuning its conformational entropy, and suggest a need to consider conformational dynamics in optimizing binding affinities.

Environmental Molecular Sciences Laboratory↗
DOE OSTI2016

Sensor network based solar forecasting using a local vector autoregressive ridge framework

The significant improvements and falling costs of photovoltaic (PV) technology make solar energy a promising resource, yet the cloud induced variability of surface solar irradiance inhibits its effective use in grid-tied PV generation. Short-term irradiance forecasting, especially on the minute scale, is critically important for grid system stability and auxiliary power source management. Compared to the trending sky imaging devices, irradiance sensors are inexpensive and easy to deploy but related forecasting methods have not been well researched. The prominent challenge of applying classic time series models on a network of irradiance sensors is to address their varying spatio-temporal correlations due to local changes in cloud conditions. We propose a local vector autoregressive framework with ridge regularization to forecast irradiance without explicitly determining the wind field or cloud movement. By using local training data, our learned forecast model is adaptive to local cloud conditions and by using regularization, we overcome the risk of overfitting from the limited training data. Our systematic experimental results showed an average of 19.7% RMSE and 20.2% MAE improvement over the benchmark Persistent Model for 1-5 minute forecasts on a comprehensive 25-day dataset.

54 ENVIRONMENTAL SCIENCES↗