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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 1,225 records · Page 68
All sourcesNASA NTRSDOE OSTI
NASA NTRS1979

Investigation of surface fluctuating pressures on a 1/4 scale YC-14 upper surface blown flap model

Fluctuating pressures were measured at 30 positions on the surface of a 1/4-scale YC-14 wing and fuselage model during an outdoor static testing program. These data were obtained as part of a NASA program to study the fluctuating loads imposed on STOL aircraft configurations and to further the understanding of the scaling laws of unsteady surface pressure fields. Fluctuating pressure data were recorded at several discrete engine thrust settings for each of 16 configurations of the model. These data were reduced using the technique of random data analysis to obtain auto-and cross-spectral density functions and coherence functions for frequencies from 0 to 10 kHz, and cross-correlation functions for time delays from 0 to 10.24 ms. Results of this program provide the following items of particular interest: (1) Good collapse of normalized PSD functions on the USB flap was found using a technique applied by Lilley and Hodgson to data from a laboratory wall-jet apparatus. (2) Results indicate that the fluctuating pressure loading on surfaces washed by the jet exhaust flow was dominated by hydrodynamic pressure variations, loading on surface well outside the flow region dominated by acoustic pressure variations, and loading near the flow boundaries from a mixture of the two.

Pappa, R. S.↗
NASA NTRS1989

The distribution of clusters in the southern ACO catalog

The distribution of rich clusters of galaxies in the new southern catalog of Abell, Corwin, and Olowin (ACO, 1989) is examined. A comparison with the cluster distribution in the northern Abell catalog, published in 1958, is presented. The similarities as well as the differences between the catalogs are highlighted. The angular cluster correlation function of the ACO catalog is consistent with the Abell cluster correlation, showing strong superclustering to about 50/h Mpc. The correlation amplitude scales with depth, as expected for real spatial clustering. Plate-to-plate variation effects are investigated; no significant impact of the latter on the cluster correlation is observed.

Batuski, David J.↗
NASA NTRS1989

Random vibrations of laminated plates modeled within the first order shear deformation theory

This paper deals with the dynamic response of anisotropic laminated composite plates to stationary random excitation. The theory of laminated plates used here includes shear deformation and rotary inertia effects in the same manner as Mindlin's theory for isotropic homogeneous plates. Two cases of random pressure fields are considered in this analysis. In the first case, it is modeled as a uniformly distributed load, random in time with an exponential decaying correlation function, while in the second one as a jet noise, fully correlated in one direction and homogeneous in the perpendicular one. The analysis presented herein, as well as the obtained response characteristics, expressed in terms of mean-squares and angle-dependent mean-squares, may be useful in the design of composite plates subjected to random pressure fields and in the evaluation of their reliability.

Cederbaum, G.↗
DOE OSTI2024

Pairing tendencies in the doped Kitaev-Heisenberg model

Here, we study the impact of hole doping on the Kitaev-Heisenberg model on the honeycomb lattice. We investigate the pairing tendencies and correlation functions in the framework of a t - J - K model using density matrix renormalization group calculations on three-leg cylinders. In the case of the pure Kitaev model, which realizes a quantum spin-liquid phase at half-filling, we find that binding of two holes only occurs at low values of the hopping, where the holes are slow. We have theoretically verified that pair formation occurs in the limit of immobile holes, where the pure Kitaev model remains exactly solvable. When we instead fix the hopping at an intermediate, more realistic, value, and vary the Heisenberg and Kitaev interaction strengths, we find pairing tendencies only in the Néel phase. This is in contrast to prior mean-field calculations, highlighting the importance of accounting for the kinetic energy of dopants in generalized Kitaev models. Interestingly, we also find signatures of pair-density wave formation over the studied range of model parameters, namely, a periodic modulation of the charge density as well as the spin-spin and pair-pair correlations in real space. Moreover, we present a comparative study of the different correlations as a function of doping. We finally discuss the potential for experimentally observing the studied physics in quantum materials and heterostructures.

36 MATERIALS SCIENCE↗
DOE OSTI2017

Thermal out-of-time-order correlators, KMS relations, and spectral functions

We describe general features of thermal correlation functions in quantum systems, with specific focus on the fluctuation-dissipation type relations implied by the KMS condition. These end up relating correlation functions with different time ordering and thus should naturally be viewed in the larger context of out-of-time-ordered (OTO) observables. In particular, eschewing the standard formulation of KMS relations where thermal periodicity is combined with time-reversal to stay within the purview of Schwinger-Keldysh functional integrals, we show that there is a natural way to phrase them directly in terms of OTO correlators. We use these observations to construct a natural causal basis for thermal n-point functions in terms of fully nested commutators. We provide several general results which can be inferred from cyclic orbits of permutations, and exemplify the abstract results using a quantum oscillator as an explicit example.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2016

Does DFT+U mimic hybrid density functionals?

Here, this work examines the question of how a Hubbard U correction to a local exchange–correlation functional compares with adding Hartree–Fock exchange to a local functional for both solid-state and molecular properties. We compute a solid-state property, namely the band gap, and thermochemical molecular properties, in particular main-group bond energies, transition-metal–ligand bond energies, and barrier heights, to elucidate whether the DFT+U method mimics hybrid DFT. We find that a calculation with a Hubbard U correction may or may not mimic a hybrid functional – depending on the atom, the subshell, and the property to which it is applied. For band gaps, we find that adding a Hubbard U correction to the valence d orbitals of transition metals increases the band gap, which thereby gets closer to the experimental value, while adding a Hubbard U correction to valence s or p orbitals of main group elements need not always increase the band gap. For molecular thermochemistry, we find that adding a Hubbard U correction to a local density functional need not have the same effect as adding Hartree–Fock exchange to a local density functional. For example when compared to a local DFT, hybrid DFT increases the barrier height in all cases, but DFT+U does not always increase the barrier height. For the band gaps of transition metal monoxides, the Hubbard-corrected results lowered the mean errors significantly and were comparable to what could be achieved with a much more expensive hybrid functional, but for reaction barrier heights and bond energies the Hubbard correction can lower the mean error by approximately a kcal/mol. As part of the analysis, we also compare VASP and Gaussian 09 calculations for the same density functional.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2019

Spinning constraints on chaotic large c CFTs

We study out-of-time ordered four-point functions in two dimensional conformal field theories by suitably analytically continuing the Euclidean correlator. For large central charge theories with a sparse spectrum, chaotic dynamics is revealed in an exponential decay, this is seen directly in the contribution of the vacuum block to the correlation function. However, contributions from individual non-vacuum blocks with large spin and small twist dominate over the vacuum block. We argue, based on holographic intuition, that suitable summations over such intermediate states in the block decomposition of the correlator should be sub-dominant, and attempt to use this criterion to constrain the OPE data with partial success. Along the way we also discuss the relation between the spinning Virasoro blocks and the on-shell worldline action of spinning particles in an asymptotically AdS spacetime.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2025

Fouling behavior of zwitterionic membranes compared to polyamide membranes

Membrane fouling remains a critical bottleneck for reverse osmosis (RO) desalination, driving energy consumption and reducing membrane lifetime. Here, we employ all-atom molecular dynamics simulations to investigate the antifouling behavior of random zwitterionic amphiphilic copolymer (r-ZAC) membranes composed of sulfobetaine methacrylate (SBMA) and allyl methacrylate (AMA), benchmarked against conventional polyamide (PA) RO membranes. Structural and dynamical analyses—including radial distribution functions, coordination numbers, tetrahedral order parameters, vector orientation, and residence-time correlation functions—reveal that r-ZAC surfaces sustain tightly bound, long-lived hydration layers with preserved tetrahedrality and anisotropic water orientation, in sharp contrast to the weak and disordered hydration of PA. Steered molecular dynamics simulations demonstrate that r-ZAC membranes impose substantial free-energy barriers to foulant approach (alginate ≈ 90 kcal/mol, sucrose ≈ 35 kcal/mol, humic acid ≈ 15 kcal/mol), whereas PA membranes exhibit negligible barriers (< 1 kcal/mol) and thermodynamically favorable adsorption. Detailed foulant–surface interaction analyses show that zwitterionic hydration and electrostatic heterogeneity in r-ZAC suppress adhesion, except in the case of amphiphilic humic acid, which exploits multiple binding modes. Together, these results establish molecular-level design principles for antifouling membranes: the combination of zwitterionic hydration, structured interfacial water, and controlled amphiphilic balance in r-ZAC membranes provides superior resistance to organic fouling relative to PA.

Cross-linked polyamide↗
DOE OSTI2018

Information Entropy of Liquid Metals

Correlations reduce the configurational entropies of liquids below their ideal gas limits. By means of first-principles molecular dynamics simulations, we obtain accurate pair correlation functions of liquid metals, then subtract the mutual information content of these correlations from the ideal gas entropies to predict the absolute entropies over a broad range of temperatures. We apply this method to liquid aluminum and copper and demonstrate good agreement with experimental measurements; then, we apply it to predict the entropy of a liquid aluminum–copper alloy. In conclusion, corrections due to electronic entropy and many-body correlations are discussed.

74 ATOMIC AND MOLECULAR PHYSICS↗
DOE OSTI2026

The DESI DR1 peculiar velocity survey: growth rate measurements from the maximum likelihood fields method

We present the constraint on the growth rate of structure from the combination of DESI DR1 BGS sample, Fundamental Plane, and Tully-Fisher peculiar velocity catalogues using the maximum likelihood fields method. The combined catalogue contains 415,523 galaxy redshifts and 76,616 peculiar velocity measurements. To handle the large amount of data in the DESI DR1 peculiar velocity catalogue, we significantly improve the computational efficiency by rewriting the algorithm with JAX. After removing outliers and Tully-Fisher galaxies that are affected by systematics, we find fσ 8 = 0.483 -0.043 +0.080 (stat) ± 0.018(sys), consistent within 1σ with the power spectrum and correlation function analysis using the same dataset. Combining all three measurements with appropriate correlations, the consensus measurement is fσ 8 (z eff = 0.07) = 0.450±0.055, consistent with Planck +ΛCDM cosmology (fσ 8 = 0.449±0.008). Combining with the high redshift growth rate of structure measurements from DESI ShapeFit, the constraint on the growth index is γ = 0.58±0.11, consistent with GR.

cosmic flows↗
DOE OSTI2015

Clustering of intermediate redshift quasars using the final SDSS III-BOSS sample

In this study, we measure the two-point clustering of spectroscopically confirmed quasars from the final sample of the Baryon Oscillation Spectroscopic Survey (BOSS) on comoving scales of 4 ≲ s ≲ 22 h -1 Mpc. The sample covers 6950 deg 2 [~19 (h -1 Gpc) 3 ] and, over the redshift range 2.2 ≲ z ≲ 2.8, contains 55 826 homogeneously selected quasars, which is twice as many as in any similar work. We deduce b Q = 3.54 ± 0.10; the most precise measurement of quasar bias to date at these redshifts. This corresponds to a host halo mass of ~2 × 10 12 h -1 M⊙ with an implied quasar duty cycle of ~1 per cent. The real-space projected correlation function is well fitted by a power law of index 2 and correlation length r 0 = (8.12 ± 0.22) h -1 Mpc over scales of 4 ≲ r p ≲ 25 h -1 Mpc. To better study the evolution of quasar clustering at moderate redshift, we extend the redshift range of our study to z ~ 3.4 and measure the bias and correlation length of three subsamples over 2.2 ≲ z ≲ 3.4. We find no significant evolution of r 0 or bias over this range, implying that the host halo mass of quasars decreases somewhat with increasing redshift. We find quasar clustering remains similar over a decade in luminosity, contradicting a scenario in which quasar luminosity is monotonically related to halo mass at z ≈ 2.5. In conclusion, our results are broadly consistent with previous BOSS measurements, but they yield more precise constraints based upon a larger and more uniform data set.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2019

Ab Initio Investigation of Charge Trapping Across the Crystalline- Si -Amorphous- Si O 2 Interface

Accurate microscopic description of the charge-trapping process from semiconductor to defects in the dielectric-oxide layer is of paramount importance for understanding many microelectronic devices such as complementary metal-oxide-semiconductor (CMOS) transistors, as well as electrochemical reactions. Unfortunately, most current microscopic descriptions of such processes are based on empirical models with parameters fitted to experimental device performance results or simplified approximations like the Wentzel-Kramers-Brillouin (WKB) method. Some critical questions are still unanswered, including: What controls the charge-hopping rate, the coupling strength between the defect level to semiconductor level, or the energy difference? How does the hopping rate decay with defect-semiconductor distance? What is the fluctuation of the defect level, especially in amorphous dielectrics? Many of these questions can be answered by ab initio calculations. However, to date, there are few ab initio studies for this problem mainly due to technical challenges from atomic-structure construction to large-system calculations. Here, using the latest advances in calculation methods and codes, we study the carrier-trapping problem using density-functional theory (DFT) based on the Heyd-Scuseria-Ernzerhof (HSE) exchange correlation functional. The valence bond random-switching method is used to construct the crystalline-Si-amorphous-SiO2 (c-Si/a-SiO2) interfacial atomic structure, and the HSE yields a band offset that agrees well with experiments. The hopping rate is calculated with the Marcus theory, and the hopping-rate dependences on the gate potential and defect distances are revealed, as well as the range of fluctuation results from amorphous structural variation. We also analyze the result with the simple WKB model and find a major difference in the description of the coupling constant decay with the defect-semiconductor distance. Our results provide the ab initio simulation insights for this important carrier-trapping process for device operation.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2014

Angularly anisotropic correlation in granular packings

We present an x-ray microtomography study of the three-dimensional structural correlations in monodisperse granular packings. By measuring an orientation-dependent pair correlation function, we find that the local structure shows an angularly anisotropic orientation correlation. The correlation is strongest along the major axis of the local Minkowski tensor of the Voronoi cell. It turns out that this anisotropic correlation is consistent with the existence of some locally favored structures. The study suggests the importance of high-order structural correlations in random granular packings.

Xia, Chengjie↗
DOE OSTI2018

Estimating Material Properties Under Extreme Conditions by Using Bayesian Model Calibration with Functional Outputs

Summary Dynamic material properties experiments provide access to the most extreme temperatures and pressures attainable in a laboratory setting; the data from these experiments are often used to improve our understanding of material models at these extreme conditions. We apply Bayesian model calibration to dynamic material property applications where the experimental output is a function: velocity over time. This framework can accommodate more uncertainties and facilitate analysis of new types of experiments relative to techniques traditionally used to analyse dynamic material experiments. However, implementation of Bayesian model calibration requires more sophisticated statistical techniques, because of the functional nature of the output as well as parameter and model discrepancy identifiability. We propose a novel Bayesian model calibration process to simplify and improve the estimation of the material property calibration parameters. Specifically, we propose scaling the likelihood function by an effective sample size rather than modelling the auto-correlation function to accommodate the functional output. Additionally, we propose sensitivity analyses by using the notion of 'modularization' to assess the effect of experiment-specific nuisance input parameters on estimates of the physical parameters. The Bayesian model calibration framework proposed is applied to dynamic compression of tantalum to extreme pressures, and we conclude that the procedure results in simple, fast and valid inferences on the material properties for tantalum.

36 MATERIALS SCIENCE↗
DOE OSTI2023

Looking at supersymmetric black holes for a very long time

We study correlation functions for extremal supersymmetric black holes. It is necessary to take into account the strongly coupled nature of the boundary supergraviton mode. We consider the case with {\cal N}=2 supercharges which is the minimal amount of supersymmetry needed to give a large ground state degeneracy, separated from the continuum. Using the exact solution for this theory we derive formulas for the two point function and we also give integral expressions for any n n -point correlator. These correlators are time independent at large times and approach constant values that depend on the masses and couplings of the bulk theory. We also explain that in the non-supersymmetric case, the correlators develop a universal time dependence at long times. This paper is the longer companion paper of arXiv:2207.00407.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2018

nbodykit: An Open-source, Massively Parallel Toolkit for Large-scale Structure

We present nbodykit, an open-source, massively parallel Python toolkit for analyzing large-scale structure (LSS) data. Using Python bindings of the Message Passing Interface, we provide parallel implementations of many commonly used algorithms in LSS. nbodykit is both an interactive and scalable piece of scientific software, performing well in a supercomputing environment while still taking advantage of the interactive tools provided by the Python ecosystem. Existing functionality includes estimators of the power spectrum, two- and three-point correlation functions, a friends-of-friends grouping algorithm, mock catalog creation via the halo occupation distribution technique, and approximate N-body simulations via the FastPM scheme. The package also provides a set of distributed data containers, insulated from the algorithms themselves, that enables nbodykit to provide a unified treatment of both simulation and observational data sets. nbodykit can be easily deployed in a high-performance computing environment, overcoming some of the traditional difficulties of using Python on supercomputers. We provide performance benchmarks illustrating the scalability of the software. The modular, component-based approach of nbodykit allows researchers to easily build complex applications using its tools. The package is extensively documented at http://nbodykit.readthedocs.io, which also includes an interactive set of example recipes for new users to explore. As open-source software, we hope nbodykit provides a common framework for the community to use and develop in confronting the analysis challenges of future LSS surveys.

79 ASTRONOMY AND ASTROPHYSICS↗
NASA NTRS1971

Theory of the unmagnetized plasma.

The Vlasov mathematical model of a plasma, which has come to be thought more useful than any other in describing the dynamical behavior of the majority of plasmas of interest, is first examined. Macroscopic variables and moment equations; linear electrostatics solutions; plasma oscillations, ion acoustic waves, and linear instabilities are treated, as well as external fields, 'test' charges, and nonlinear Vlasov phenomena. Plasmas are statistically described, and attention is given to the kinetic theory of the stable, uniform plasma and the Balescu-Lenard equation; two-time ensemble averages and fluctuation spectra in stable plasmas; the kinetic theory of the unstable plasma; and ensembles of Vlasov plasmas. Some illustrative experiments are described. Four appendixes deal with the electrostatic approximation and transverse waves; solution of the linearized Vlasov equation in a magnetic field; estimates of correlation functions from thermal equilibrium; and equivalence of spatially uniform BBGKY and Klimontovich correlations.

Montgomery, D. C.↗
NASA NTRS1977

High-energy heavy-ion scattering and the optical phase shift function

Within the framework of the Glauber approximation, an exact expression for the optical phase shift function is derived which takes into account the center-of-mass correlation function. We calculate total and differential cross sections using the first-order term for the shift function and compare them with the usual (first-order) optical limit results and, for the lighter nuclei, with the exact Glauber results. The nucleus-nucleus elastic scattering amplitude does not exhibit the large-q divergence which characterizes the usual optical limit. The obtained results improve the calculated total and differential cross sections dramatically for light nuclei, and significantly for medium and heavy nuclei.

Franco, V.↗