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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 379 records · Page 21
All sourcesNASA NTRSDOE OSTI
DOE OSTI2025

Examining the Impact of Local Constraint Violations on Energy Computations in DFT

ABSTRACT This work examines the impact of locally imposed constraints in Density Functional Theory (DFT). Using a metric referred to as the extent of violation index (EVI), we quantify how well exchange‐correlation functionals adhere to local constraints. Applying EVIs to a diverse set of molecules for GGA functionals reveals constraint violations, particularly for semi‐empirical functionals. We leverage EVIs to explore potential connections between these violations and errors in chemical properties. While no correlation is observed for atomization energies, a significant statistical correlation emerges between EVIs and total energies. Similarly, the analysis of reaction energies suggests weak positive correlations for specific constraints. However, definitive conclusions about error cancellation mechanisms cannot be made at this time. These observations revealed by EVIs may be useful for consideration when designing future generations of semilocal functionals.

Khanna, Vaibhav [Department of Chemistry Universit↗
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 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↗
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.↗
NASA NTRS1986

The structure, energetics and evolution of the dominant frequency-dependent three-dimensional atmospheric modes

The three-dimensional structure of the dominant modes of wintertime variability are examined, and the mode structures are determined by an EOF analysis of the coupled vertical mean and shear streamfunction fields for a wide range of time-scale classes. The time mean energy conversions are determined from a two-layer quasigeostrophic model. Lag-cross correlations between the dominant low-frequency modes tend to be small and/or symmetric about zero, the high frequency modes are found to show highly asymmetric sinusoidal cross correlation functions similar to traveling waves, and some intermediate and short-time scale modes exhibit correlations indicating an association with the decaying phases of blocking in the Pacific. It is suggested that the mean flow barotropic (baroclinic) instabilities are an important source of variance for some of the lowest (highest) fluctuations considered.

Schubert, S. D.↗
NASA NTRS1994

Correlated noise in the COBE DMR sky maps

The Cosmic Background Explorer Satellite Differential Radiometer (COBE DMR) sky maps contain low-level correlated noise. We obtain estimates of the amplitude and pattern of the correlated noise from three techniques: angular averages of the covariance matrix, Monte Carlo simulations of two-point correlation functions and direct analysis of the DMR maps. The results from the three methods are mutually consistent. The noise covariance matrix of a DMR sky maps is diagonal to an accuracy of better than 1%. For a given sky pixel, the dominant noise covariance occure with the ring of pixels at an angular separation of 60 deg due to the 60 deg separation of the DMR horns. The mean covariance at 60 deg is 0.45%((sup +0.18)(sub -0.14)) of the mean variance. Additionally, the variance in a given pixel is 0.7% greater than would be expected from a single beam experiment with the same noise properties. Autocorrelation functions suffer from a approximately 1.5 sigma positive bias at 60 deg while cross-correlations have no bias. Published COBE DMR results are not significantly affected by correlated noise.

Lineweaver, C. H.↗
NASA NTRS2023

Exploring the Predictability of the High-Energy Tail of MEE Precipitation Based on Solar Wind Properties

Medium Energy Electron (MEE) precipitation (≳30 keV) ionizes the mesosphere and initiates chemical reactions, which ultimately can reduce mesospheric and stratospheric ozone. Currently, there are considerable differences in how existing parameterizations represent flux response, timing, and duration of MEE precipitation, especially considering its high-energy tail (≳300 keV). This study compares the nature of ≳300 to ≳30 keV electron fluxes to better understand differences within MEE precipitation. The MEE fluxes are estimated from measurements by the Medium Energy Proton and Electron Detector (MEPED) onboard the Polar Orbiting Environmental Satellite (POES) from 2004 to 2014. The fluxes are explored in the context of solar wind drivers: corotating high-speed solar wind streams (HSSs) and coronal mass ejections (CMEs) alongside their associated solar wind properties. Three key aspects of ≳300 keV electron fluxes are investigated: maximum response, peak timing, and duration. The results reveal a structure-dependent correlation (0.89) between the peak fluxes of ≳30 and ≳300 keV electrons. The epsilon coupling function correlates well (0.84) with the ≳300 keV peak flux, independent of solar wind structure. The ≳300 keV flux peaks 0–3 days after the ≳30 keV flux peaks. The highest probability (∼42%) occurs for a 1-day delay, while predictive capabilities increase when accounting for solar wind speed. The ≳300 keV flux response has the highest probability of lasting 4 days for both CMEs and HSSs. The results form a base for a stochastic MEE parameterization that goes beyond the average picture, enabling realistic flux variability on both daily and decadal scales.

J A Salice↗
NASA NTRS1998

Cross Correlation of the 2-10 keV X-Ray Background with Radio Sources: Constraining the Large Scale Structure of the X-Ray Background

We present cross-correlation analyses of the HEAO 2-10 keV diffuse X-ray map with both the combined GB6/Parkes-MIT-NRAO (GB6-PMN) 5 GHz and the FIRST 1.4 GHz radio surveys. The cross-correlation functions (CCFs) of both radio surveys with the unresolved X-ray background were detected at the 5 u level. While the large angular resolution (3 deg) of the X-ray map makes it difficult to separate the contributions of clustering from those of Poisson fluctuations, the amplitude of the CCF provides important constraints on the X-ray emissivity of the radio sources, as well as on the clustering properties of radio and X-ray sources. These constraints are subject to a number of modeling parameters, e.g., X-ray luminosity evolution, clustering evolution, the radio luminosity function, cosmological model, etc. For reasonable choices of parameters the X-ray/FIRST CCF is consistent with a correlation scale length of 6/h Mpc. This is somewhat smaller than the scale length inferred from the autocorrelation function of the FIRST survey and implies that X-ray sources are less strongly clustered than strong radio sources, a result that is consistent with previous constraints on X-ray clustering. The X-ray/GB6-PMN CCF is several times larger and is likely to be dominated by Poisson fluctuations. This implies that approx. 2% of the diffuse X-ray background arises from the GB6-PMN sources.

Boughn, Stephen P.↗
DOE OSTI2025

Polarized and unpolarized gluon PDFs: Generative machine learning applications for lattice QCD matrix elements at short distance and large momentum

Lattice quantum chromodynamics (QCD) calculations share a defining challenge by requiring a small finite range of spatial separation z between quark/gluon bilinears for controllable power corrections in the perturbative QCD factorization, and a large hadron boost p z for a successful determination of collinear parton distribution functions (PDFs). However, these two requirements make the determination of PDFs from lattice data very challenging. We present the application of generative machine learning algorithms to estimate the polarized and unpolarized gluon correlation functions utilizing short-distance data and extending the correlation up to z p z ≲ 14 , surpassing the current capabilities of lattice QCD calculations. We train physics-informed machine learning algorithms to learn from the short-distance correlation at z ≲ 0.36 fm and take the limit, p z → ∞ , thereby minimizing possible contamination from the higher-twist effects for a successful reconstruction of the polarized gluon PDF. We also expose the bias and problems with underestimating uncertainties associated with the use of model-dependent and overly constrained functional forms, such as x α ( 1 − x ) β and its variants to extract PDFs from the lattice data. We propose the use of generative machine learning algorithms to mitigate these issues and present our determination of the polarized and unpolarized gluon PDFs in the nucleon. Published by the American Physical Society 2025

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
NASA NTRS1991

Exact hierarchical clustering in one dimension

The present adhesion model-based one-dimensional simulations of gravitational clustering have yielded bound-object catalogs applicable in tests of analytical approaches to cosmological structure formation. Attention is given to Press-Schechter (1974) type functions, as well as to their density peak-theory modifications and the two-point correlation function estimated from peak theory. The extent to which individual collapsed-object locations can be predicted by linear theory is significant only for objects of near-characteristic nonlinear mass.

Williams, B. G.↗
NASA NTRS1997

The Richness Dependence of Galaxy Cluster Correlations: Results From A Redshift Survey Of Rich APM Clusters

We analyze the spatial clustering properties of a new catalog of very rich galaxy clusters selected from the APM Galaxy Survey. These clusters are of comparable richness and space density to Abell Richness Class greater than or equal to 1 clusters, but selected using an objective algorithm from a catalog demonstrably free of artificial inhomogeneities. Evaluation of the two-point correlation function xi(sub cc)(r) for the full sample and for richer subsamples reveals that the correlation amplitude is consistent with that measured for lower richness APM clusters and X-ray selected clusters. We apply a maximum likelihood estimator to find the best fitting slope and amplitude of a power law fit to x(sub cc)(r), and to estimate the correlation length r(sub 0) (the value of r at which xi(sub cc)(r) is equal to unity). For clusters with a mean space density of 1.6 x 10(exp -6) h(exp 3) MpC(exp -3) (equivalent to the space density of Abell Richness greater than or equal to 2 clusters), we find r(sub 0) = 21.3(+11.1/-9.3) h(exp -1) Mpc (95% confidence limits). This is consistent with the weak richness dependence of xi(sub cc)(r) expected in Gaussian models of structure formation. In particular, the amplitude of xi(sub cc)(r) at all richnesses matches that of xi(sub cc)(r) for clusters selected in N-Body simulations of a low density Cold Dark Matter model.

Croft, R. A. C.↗
DOE OSTI2024

Dynamic embedding of effective harmonic normal mode vibrations in all-atomistic energy gap fluctuations: Case study of light harvesting 2 complex

Environmental effects in excitation energy transfer have mostly been modeled by baths of harmonic oscillators, but to what extent such modeling provides a reliable description of actual interactions between molecular systems and environments remains an open issue. Here, we address this issue by investigating fluctuations in the excitation energies of the light harvesting 2 complex using a realistic all-atomistic simulation of the potential energy surface. Our analyses reveal that molecular motions exhibit significant anharmonic features, even for underdamped intramolecular vibrations. In particular, we find that the anharmonicity contributes to the broadening of spectral densities and substantial overlaps between neighboring peaks, which complicates the meaning of mode frequencies constituting a bath model. Thus, we develop a strategy to construct a minimally underdamped harmonic bath that has a clear connection to all-atomistic dynamics by utilizing actual normal modes of molecules but optimizing their frequencies such that the resulting bath model can best reproduce the all-atomistic simulation results. By subtracting the underdamped contribution from the entire fluctuations, we also show that identifying a residual spectral density representing all other contributions with overdamped behavior is possible. We find that this can be fitted well with a well-established analytic form of a spectral density function or, alternatively, modeled as explicit time dependent fluctuations with muti-exponential or power law type correlation functions. We provide an assessment and the implications of these possibilities. The approach presented here can also serve as a general strategy to construct a simplified bath model that can effectively represent the underlying all-atomistic bath dynamics.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
NASA NTRS1974

Direct measurement of sound sources in air jets using the crossed beam correlation technique

Properties of density fluctuations were measured in the turbulent regions of a 2.54 cm air jet, at M = 0.7, 1.0 and 1.94. After calibration tests, it was found that the absorption of infrared radiation at 4.3 microns by the naturally present quantities of carbon-dioxide in air was directly proportional to the air density if a sufficiently wide bandpass (0.08 microns) was used. Moreover, regions of the band could be selected that adequately discriminated against temperature variations. The cross-correlation of two such beams intersecting in the jet gave a measure of the local properties at the intersection point. A derivation is presented relating the local density correlation function to the self and shear generated noise in the far field of the jet. The measured correlations are used to predict the axial distribution of source strengths and the spectrum of noise due to a unit volume of turbulence.

Damkevala, R. J.↗
NASA NTRS1974

Wave propagation in a random medium - A complete set of the moment equations with different wavenumbers

The propagation of waves in a random medium is studied in the 'quasi-optics' and the 'Markov random process' approximations. Under these assumptions, a Fokker-Planck equation satisfied by the characteristic functional of the random wave field is derived. A complete set of moment equations with different transverse coordinates and different wave numbers is then obtained from the Fokker-Planck equation of the characteristic functional. The application of those results to the pulse smearing of the pulsar signal and the frequency correlation function of the wave intensity in interstellar scintillation is briefly discussed.

Lee, L. C.↗
NASA NTRS1991

Computation of supersonic jet mixing noise for an axisymmetric CD nozzle using k-epsilon turbulence model

The turbulent mixing noise of a supersonic jet is calculated for a round convergent-divergent nozzle at the design pressure ratio. Aerodynamic computations are performed using the PARC code with a k-epsilon turbulence model. Lighthill's acoustic analogy combined with Ribner's assumption is adopted. The acoustics solution is based upon the methodology followed by GE in the MGB code. The source correlation function is expressed as a linear combination of second-order tensors. Assuming separable second-order correlations and incorporating Batchelor's isotropic turbulence model, the source term was calculated from the kinetic energy of turbulence. A Gaussian distribution for the time-delay of correlation was introduced. The computational fluid dynamics (CFD) solution was used to obtain the source strength as well as the characteristic time-delay of correlation. The effect of sound/flow interaction was incorporated using the high frequency asymptotic solution to Lilley's equation for axisymmetric geometries. Acoustic results include sound pressure level directivity and spectra at different polar angles. The aerodynamic and acoustic results demonstrate favorable agreement with experimental data.

Khavaran, Abbas↗
NASA NTRS1992

Computation of supersonic jet mixing noise for an axisymmetric CD nozzle using k-epsilon turbulence model

The turbulent mixing noise of a supersonic jet is calculated for a round convergent-divergent nozzle at the design pressure ratio. Aerodynamic computations are performed using the PARC code with a k-epsilon turbulence model. Lighthill's acoustic analogy combined with Ribner's assumption is adopted. The acoustics solution is based upon the methodology followed by GE in the MGB code. The source correlation function is expressed as a linear combination of second-order tensors. Assuming separable second-order correlations and incorporating Batchelor's isotropic turbulence model, the source term was calculated from the kinetic energy of turbulence. A Gaussian distribution for the time-delay of correlation was introduced. The computational fluid dynamics (CFD) solution was used to obtain the source strength as well as the characteristic time-delay of correlation. The effect of sound/flow interaction was incorporated using the high frequency asymptotic solution to Lilley's equation for axisymmetric geometries. Acoustic results include sound pressure level directivity and spectra at different polar angles. The aerodynamic and acoustic results demonstrate favorable agreement with experimental data.

Khavaran, A.↗