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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 1,549 records · Page 86
All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Wide-angle effects for peculiar velocities

ABSTRACT The line-of-sight peculiar velocities of galaxies contribute to their observed redshifts, breaking the translational invariance of galaxy clustering down to a rotational invariance around the observer. This becomes important when the line-of-sight direction varies significantly across a survey, leading to what are known as ‘wide-angle’ effects in redshift-space distortions. Wide-angle effects will also be present in measurements of the momentum field, i.e. the galaxy density-weighted velocity field, in upcoming peculiar velocity surveys. In this work, we study how wide-angle effects modify the predicted correlation function and power spectrum for momentum statistics, both in autocorrelation and in cross-correlation with the density field. Using both linear theory and the Zel'dovich approximation, we find that deviations from the plane-parallel limit are large and could become important in data analysis for low-redshift surveys. We point out that even multipoles in the cross-correlation between density and momentum are non-zero regardless of the choice of line of sight, and therefore contain new cosmological information that could be exploited. We discuss configuration space, Fourier space, and spherical analyses; providing exact expressions in each case rather than relying on an expansion in small angles. We hope these expressions will be of use in the analysis of upcoming surveys for redshift-space distortions and peculiar velocities.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2019

Analysis of over-magnetization of elemental transition metal solids from the SCAN density functional

Current investigations have revealed that the strongly constrained and appropriately normed (SCAN) meta-generalized gradient approximation exchange-correlation functional significantly over-magnetizes elemental Fe, Co, and Ni solids. For the paradigmatic case, bcc Fe, the error relative to experiment is ≳ 20 % . A comparative analysis of magnetization results from SCAN and its deorbitalized counterpart, SCAN-L, leads to identification of the source of the discrepancy. It is not from the difference between Kohn-Sham (SCAN-L) and generalized Kohn-Sham (SCAN) procedures. The key is the iso-orbital indicator α (the ratio of the local Pauli and Thomas-Fermi kinetic energy densities). Its deorbitalized counterpart α L has more dispersion in both spin channels with respect to magnetization in an approximate region between 0.6 and 1.2 bohrs around an Fe nucleus. The overall effect is that the SCAN switching function evaluated with α L reduces the energetic disadvantage of the down channel with respect to up compared to the original α , which in turn reduces the magnetization. This identifies the origin of the SCAN magnetization error as insensitivity of the SCAN switching function to α values in the approximate range 0.5 ≲ α ≲ 0.8 and oversensitivity for α ≳ 0.8 .

36 MATERIALS SCIENCE↗
DOE OSTI2022

Gluon pseudo-distributions at short distances

We present the results that are necessary in the ongoing lattice calculations of the gluon parton distribution functions (PDFs) within the pseudo-PDF approach. We identify the two-gluon correlator functions that contain the invariant amplitude determining the gluon PDF in the light-cone z^2 \to 0 z 2 → 0 limit, and perform one-loop calculations in the coordinate representation in an explicitly gauge-invariant form. Ultraviolet (UV) terms, which contain \ln (-z^2) ln ( − z 2 ) -dependence cancel in the reduced Ioffe-time distribution (ITD), and we obtain the matching relation between the reduced ITD and the light-cone ITD. Using a kernel form, we get a direct connection between lattice data for the reduced ITD and the normalized gluon PDF.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2025

Studies of Quark Transport and Hadronization in Nuclei

In this project, we conducted the first measurement of di‑hadron azimuthal correlations in deep inelastic scattering (DIS) off nuclei using the CLAS detector at Jefferson Lab. Using 5 GeV electron‑beam data collected on deuterium, carbon, iron, and lead targets, we extracted di‑pion correlation functions over a broad kinematic range. The results show a monotonic broadening of the correlation peak with increasing nuclear mass, along with pronounced dependencies on the pions’ kinematics. Separately, we implemented an algorithm based on the Kalman filter that achieved the first complete alignment of the CLAS12 central tracking system. In parallel, we developed simulations, algorithms, and performance studies that informed the conceptual designs of the forward hadronic calorimeter Insert and the Zero Degree Calorimeter, both of which are now included in the ePIC detector baseline for the forthcoming Electron Ion Collider.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
NASA NTRS1974

Use of cross-correlation measurements to investigate noise generating regions of a real jet engine and a model jet

Cross-correlations are reported of the jet static pressure fluctuations (as measured with a B and K microphone fitted with a nose cone), with the far-field radiated sound pressure. These measurements were made for various probe positions and a large number of far-field positions (at various angles). In addition, the tests were run for a number of different jet exit velocities. The measured, normalized cross-correlation functions vary between 0.004 and 0.155. These values depend upon the angular position of the far-field microphone, the jet exit Mach number, and the position of the probe. In addition, the cross-correlation technique was employed to study the symmetry of the far-field radiated sound about the jet axis. Third-octave analyses of both the probe signal and the far-field radiated sound were made. This is the first time correlation measurements have been made on a jet engine. In addition, a report is given on an extensive noise survey of a model jet. The correlations are related to sound source functions and jet source regions are discussed.

Meecham, W. C.↗
NASA NTRS1989

Superclustering in the explosion scenario

A simple toy model is used to study the spatial distribution of rich clusters in a generic type of explosion scenario. The model, parameterized by the distribution of shell radii and the filling factor, places spherical shells at random and identifies each 'knot' as a cluster. The resulting cluster correlation function is close to a power law extending to the diameter of the largest spheres. Richer clusters form at the intersections of bigger shells and so have stronger correlations. Typical shell radii and filling factors are required to produce the observed number density of clusters. Models with a power-law radius distribution also reproduce the richness distribution of clusters in the Abell catalog. Supercluster multiplicity functions, void probabilities, number counts, topology statistics, and velocity correlations confirm the presence of strong superclustering and quantify the non-Gaussian nature of the model.

Weinberg, David H.↗
DOE OSTI2013

A quenched study of the Schroedinger functional with chirally rotated boundary conditions: applications

In a previous paper (González López, et al., 2013) [1], we have discussed the non-perturbative tuning of the chirally rotated Schrödinger functional (χSFχSF). This tuning is required to eliminate bulk O(a) cutoff effects in physical correlation functions. Using our tuning results obtained in González López et al. (2013) [1] we perform scaling and universality tests analyzing the residual O(a) cutoff effects of several step-scaling functions and we compute renormalization factors at the matching scale. As an example of possible application of the χSFχSF we compute the renormalized strange quark mass using large volume data obtained from Wilson twisted mass fermions at maximal twist.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2020

Predicting Bond Dissociation Energies and Bond Lengths of Coordinatively Unsaturated Vanadium–Ligand Bonds

Understanding the electronic structure of coordinatively unsaturated transition-metal compounds and predicting their physical properties are of great importance for catalyst design. Bond dissociation energy D e and bond length r e are two of the fundamental quantities for which good predictions are important for a successful design strategy. In the present work, recent experimentally measured bond energies and bond lengths of VX diatomic molecules (X = C, N, S) are used as a gauge to consider the utility of a number of electronic structure methods. Single-reference methods are one focus because of their efficiency and utility in practical calculations, and multireference configuration interaction (MRCISD) methods and a composite coupled cluster (CCC) method are a second focus because of their potential high accuracy. The comparison is especially challenging because of the large multireference M diagnostics of these molecules, in the range 0.15–0.19. For the single-reference methods, Kohn–Sham density functional theory (KS-DFT) has been tested with a variety of approximate exchange-correlation functionals. Of these, MOHLYP provides the bond dissociation energies in best agreement with experiments, and BLYP provides the bond lengths that are in best agreement with experiments; but by requiring good performance for both the D e and r e of the vanadium compounds, MOHLYP, MN12-L, MGGA_MS1, MGGA_MS0, O3LYP, and M06-L are the most highly recommended functionals. The CCC calculations include up to connected pentuple excitations for the valence electrons and up to connected quadruple excitations for the core–valence terms; this results in highly accurate dissociation energies and good bond lengths. In conclusion, averaged over the three molecules, the mean unsigned deviation of CCC bond energies from experimental ones is only 0.4 kcal/mol, demonstrating excellent convergence of theory and experiments.

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

CO, CO 2 , and H 2 Interactions with (0001) and (001) Tungsten Carbide Surfaces: Importance of Carbon and Metal Sites

A systematic study on the adsorption of atomic and molecular hydrogen and carbon oxides on cubic (001) and hexagonal (0001) WC surfaces by periodical density functional theory is reported. Calculations have been performed by employing the Perdew–Burke–Ernzerhof exchange correlation functional with van der Waals corrections to account for the dispersive force term. In addition, dipole corrections were applied for W- and C-terminated hexagonal WC(0001) surfaces. Good agreement is found between calculated and reported data for representative bulk properties. Regarding surface properties, our results indicate that atomic hydrogen adsorbs quite strongly while H 2 does, in general, dissociatively on the studied surfaces, with very small energy barriers (<0.35 eV) for the cleavage of the H–H bonds. The C sites of the carbide play an essential role in the binding of H atoms and the cleavage of H–H bonds. Studies examining the interaction of tungsten carbide with CO and CO 2 also evidence the importance of C sites. The reactivity of C- and W-terminated (0001) hexagonal WC surfaces significantly differs. Atomic hydrogen, carbon monoxide, and CO 2 are more stable on a C- than on a W-terminated surface, and only this latter termination is able to cleave spontaneously a C–O bond of the CO 2 molecule. This difference in reactivity may open a number of possibilities for fine-tuning the selectivity of the resulting material or designing compounds catalytically active for specific reactions by carefully adjusting the proportion of C, W, and mixed terminations during the synthesis procedure.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2014

Electric double layer for a size-asymmetric electrolyte around a spherical colloid

We have studied the structure of a size-asymmetric electrolyte on charged colloids by a density functional perturbation theory. The hard-sphere contribution has been approximated as the direct pair correlation function with the coupling parameter, whereas the electronic contribution has been approximated as the mean-spherical approximation in the bulk phase. The calculated results for the ionic density distributions and mean electrostatic potentials are in very good agreement with the computer simulations over a wide range of colloid sizes and electrolyte concentrations. The present theory provides better structural results than the hypernetted-chain equation based on the mean spherical approximation. We have confirmed that the overcharging appears when the counterions are larger than the coions. The overcharging disappears everywhere when the electrostatic repulsion becomes strong enough, while the charge reversal is observed when the coions are larger than the counterions, and the reversal effect appears for a size-asymmetric electrolyte at high surface charge densities. The charge reversal occurs even for the point of zero charge, mainly due to the depletion force between two ions. The present theory is able to provide interesting insights about the charge reversal and overcharging phenomena occurring at the interface.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2022

An evaluation for geometries, formation enthalpies, and dissociation energies of diatomic and triatomic (C, H, N, O), NO 3 , and HNO 3 molecules from the PAW DFT method with PBE and optB88-vdW functionals

The structural geometries, formation enthalpies, and dissociation energies of all diatomic and triatomic molecules consisting of the four basic elements C, H, N, and/or O are calculated using the projector augmented wave density functional theory (DFT) method with the Perdew–Burke–Ernzerhof and optB88-vdW exchange-correlation functionals. The calculations are also extended to two larger molecules NO 3 and HNO 3 , which consist of four and five atoms, respectively. In total, 82 molecules or isomers are considered in the calculations. The geometric parameters including 42 bond lengths and 15 bond angles of these molecules calculated using the planewave DFT method are highly satisfactory, relative to the available experimental data. The error analysis is also performed for 49 formation enthalpies and 138 dissociation energies (including 51 atomization energies as well as the corresponding bond dissociation energies). The results are also compared with the previous data from various atomic-orbital-based methods for molecules and from similar or different planewave DFT methods for various solids and other molecules. This provides an informative and instructive evaluation especially for calculating the large-size material systems containing these small molecules as well as for developing the DFT methods further.

74 ATOMIC AND MOLECULAR PHYSICS↗
DOE OSTI2023

AL4GAP: Active learning workflow for generating DFT-SCAN accurate machine-learning potentials for combinatorial molten salt mixtures

Machine learning interatomic potentials have emerged as a powerful tool for bypassing the spatiotemporal limitations of ab initio simulations, but major challenges remain in their efficient parameterization. We present AL4GAP, an ensemble active learning software workflow for generating multicomposition Gaussian approximation potentials (GAP) for arbitrary molten salt mixtures. The workflow capabilities include: (1) setting up user-defined combinatorial chemical spaces of charge neutral mixtures of arbitrary molten mixtures spanning 11 cations (Li, Na, K, Rb, Cs, Mg, Ca, Sr, Ba and two heavy species, Nd, and Th) and 4 anions (F, Cl, Br, and I), (2) configurational sampling using low-cost empirical parameterizations, (3) active learning for down-selecting configurational samples for single point density functional theory calculations at the level of Strongly Constrained and Appropriately Normed (SCAN) exchange-correlation functional, and (4) Bayesian optimization for hyperparameter tuning of two-body and many-body GAP models. Here, we apply the AL4GAP workflow to showcase high throughput generation of five independent GAP models for multicomposition binary-mixture melts, each of increasing complexity with respect to charge valency and electronic structure, namely: LiCl–KCl, NaCl–CaCl 2 , KCl–NdCl 3 , CaCl 2 –NdCl 3 , and KCl–ThCl 4 . Our results indicate that GAP models can accurately predict structure for diverse molten salt mixture with density functional theory (DFT)-SCAN accuracy, capturing the intermediate range ordering characteristic of the multivalent cationic melts.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2018

DES Y1 Results: validating cosmological parameter estimation using simulated Dark Energy Surveys

We use mock galaxy survey simulations designed to resemble the Dark Energy Survey Year 1 (DES Y1) data to validate and inform cosmological parameter estimation. When similar analysis tools are applied to both simulations and real survey data, they provide powerful validation tests of the DES Y1 cosmological analyses presented in companion papers. We use two suites of galaxy simulations produced using different methods, which therefore provide independent tests of our cosmological parameter inference. The cosmological analysis we aim to validate is presented in DES Collaboration et al. (2017) and uses angular two-point correlation functions of galaxy number counts and weak lensing shear, as well as their cross-correlation, in multiple redshift bins. While our constraints depend on the specific set of simulated realisations available, for both suites of simulations we find that the input cosmology is consistent with the combined constraints from multiple simulated DES Y1 realizations in the $\Omega_m-\sigma_8$ plane. For one of the suites, we are able to show with high confidence that any biases in the inferred $S_8=\sigma_8(\Omega_m/0.3)^{0.5}$ and $\Omega_m$ are smaller than the DES Y1 $1-\sigma$ uncertainties. For the other suite, for which we have fewer realizations, we are unable to be this conclusive; we infer a roughly 70% probability that systematic biases in the recovered $\Omega_m$ and $S_8$ are sub-dominant to the DES Y1 uncertainty. Furthermore, as cosmological analyses of this kind become increasingly more precise, validation of parameter inference using survey simulations will be essential to demonstrate robustness.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2019

Cosmology with stacked cluster weak lensing and cluster–galaxy cross-correlations

ABSTRACT Cluster weak lensing is a sensitive probe of cosmology, particularly the amplitude of matter clustering σ8 and matter density parameter Ωm. The main nuisance parameter in a cluster weak lensing cosmological analysis is the scatter between the true halo mass and the relevant cluster observable, denoted $\sigma _{\ln M_\mathrm{ c}}$. We show that combining the cluster weak lensing observable ΔΣ with the projected cluster–galaxy cross-correlation function wp,cg and galaxy autocorrelation function wp,gg can break the degeneracy between σ8 and $\sigma _{\ln M_\mathrm{ c}}$ to achieve tight, per cent-level constraints on σ8. Using a grid of cosmological N-body simulations, we compute derivatives of ΔΣ, wp,cg, and wp,gg with respect to σ8, Ωm, $\sigma _{\ln M_\mathrm{ c}}$, and halo occupation distribution (HOD) parameters describing the galaxy population. We also compute covariance matrices motivated by the properties of the Dark Energy Survey cluster and weak lensing survey and the BOSS CMASS galaxy redshift survey. For our fiducial scenario combining ΔΣ, wp,cg, and wp,gg measured over 0.3−30.0 h−1 Mpc, for clusters at z = 0.35−0.55 above a mass threshold Mc ≈ 2 × 1014 h−1 M⊙, we forecast a $1.4{{\ \rm per\ cent}}$ constraint on σ8 while marginalizing over $\sigma _{\ln M_\mathrm{ c}}$ and all HOD parameters. Reducing the mass threshold to 1 × 1014 h−1 M⊙ and adding a z = 0.15−0.35 redshift bin sharpens this constraint to $0.8{{\ \rm per\ cent}}$. The small-scale (rp < 3.0 h−1 Mpc) ‘mass function’ and large-scale (rp > 3.0 h−1 Mpc) ‘halo-mass cross-correlation’ regimes of ΔΣ have comparable constraining power, allowing internal consistency tests from such an analysis.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2016

Conformal symmetry and its breaking in two-dimensional nearly anti-de Sitter space

We study a two-dimensional dilaton gravity system, recently studied by Almheiri and Polchinski, which describes near-extremal black holes, or more generally, nearly AdS 2 spacetimes. The asymptotic symmetries of AdS 2 are all the time reparametrizations of the boundary. These symmetries are spontaneously broken by the AdS 2 geometry and they are explicitly broken by the small deformation away from AdS 2 . This pattern of spontaneous plus explicit symmetry breaking governs the gravitational backreaction of the system. It determines several gravitational properties such as the linear in temperature dependence of the near-extremal entropy as well as the gravitational corrections to correlation functions. These corrections include the ones determining the growth of out-of-time-order correlators that is indicative of chaos. These gravitational aspects can be described in terms of a Schwarzian derivative effective action for a reparametrization.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2025

Liquid-liquid phase transition of hydrogen and its critical point: Analysis from ab initio simulation and a machine-learned potential

We simulate high-pressure hydrogen in its liquid phase close to molecular dissociation using a machine-learned interatomic potential. The model is trained with density functional theory (DFT) forces and energies, with the Perdew-Burke-Ernzerhof (PBE) exchange-correlation functional. We show that an accurate NequIP model, an E(3)-equivariant neural network potential, accurately reproduces the phase transition present in PBE. Moreover, the computational efficiency of this model allows for substantially longer molecular dynamics trajectories, enabling us to perform a finite-size scaling (FSS) analysis to distinguish between a crossover and a true first-order phase transition. Here, we locate the critical point of this transition, the liquid-liquid phase transition (LLPT), at 1200-1300 K and 155-160 GPa, a temperature lower than most previous estimates and close to the melting transition.

08 HYDROGEN↗
DOE OSTI2022

Recent work on tessellations of hyperbolic geometries

We review the construction and definition of lattice curvature, and present progress on calculations of the two-point correlation function of scalar field theory on hyperbolic lattices. We find the boundary-to-boundary correlation functionpossesses power-law dependence on the boundary distance in both the free, and interactingtheories in both two and three dimensions. Moreover, the power-law dependence follows the continuum Klebanov-Witten formula closely.

Asaduzzaman, Muhammad↗
NASA NTRS1981

Statistical estimation of correlation for nonstationary aircraft noise

Based on the acoustic radiation theory for a moving source, the estimation of the correlation function of a nonstationary acoustic signal is considered. An estimator is obtained for the acoustic correlation, which is shown to be unbiased and consistent. The estimation procedure can be applied to an aircraft noise measurement, where the reflected wave can be eliminated.

Chow, P. L.↗