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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 OSTI2014

Non-free gas of dipoles of non-singular screw dislocations and the shear modulus near the melting

The behavior of the shear modulus caused by proliferation of dipoles of non-singular screw dislocations with finite-sized core is considered. The representation of two-dimensional Coulomb gas with smoothed-out coupling is used, and the stress–stress correlation function is calculated. A convolution integral expressed in terms of the modified Bessel function K{sub 0} is derived in order to obtain the shear modulus in approximation of interacting dipoles. Implications are demonstrated for the shear modulus near the melting transition which are due to the singularityless character of the dislocations. - Highlights: • Thermodynamics of dipoles of non-singular screw dislocations is studied below the melting. • The renormalization of the shear modulus is obtained for interacting dipoles. • Dependence of the shear modulus on the system scales is presented near the melting.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2018

Projection-Based Correlated Wave Function in Density Functional Theory Embedding for Periodic Systems

In this report we present a level shift projection operator-based embedding method for systems with periodic boundary conditions—where the “active” subsystem can be described using either density functional theory (DFT) or correlated wave function (WF) methods and the “environment” is described using DFT. Our method allows for k-point sampling, is shown to be exactly equal to the canonical DFT solution of the full system under the limit that we use the full system basis to describe each subsystem, and can treat the active subsystem either with periodic boundary conditions—in what we term “periodic-in-periodic” embedding—or as a molecular cluster—in “cluster-in-periodic” embedding. We explore each of these methods and show that cluster WF-in-periodic DFT embedding can accurately calculate the absorption energy of CO on to a Si(100)-2×1 surface.

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

Solute-solvent cavity and bridge functions. I. Varying size of the solute

In this work we present the results of the extensive molecular simulations of solute-solvent cavity and bridge functions. The mixtures of Lennard-Jones solvent with Lennard-Jones solute at infinite dilution are considered for different solute-solvent size ratios—up to 4:1. The Percus-Yevick and hypernetted chain closures deviate substantially from simulation results in the investigated temperature and density ranges. We also find that the behavior of the indirect and cavity correlation functions is non-monotonous within the hard-core region, but the latter can be successfully approximated by mean-field theory if the solute-solvent interaction energy is divided into repulsive and attractive contribution, according to Weeks-Chandler-Andersen theory. Furthermore, in spite of the non-monotonous behavior of logarithm of the cavity function and the indirect correlation function, their difference, i.e., the bridge function remains constant within the hard-core region. Such behavior of the bridge and indirect correlation functions at small distances and for small values of indirect correlation function is well known from the Duh-Haymet plots, where the non-unique relationship results in loops of the bridge function vs. indirect correlation function graphs. We show that the same pathological behavior appears also when distance is small and indirect correlation function is large. We further show that the unique functional behavior of the bridge function can be established when bridge is represented as a function of the renormalized, repulsive indirect correlation function.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
NASA NTRS2002

The spectral correlation of functional clouds: a statistical test for theoretical models

We compute the spectral correlation function (SCF) of CO J=1-0 maps of moleculary cloud complexes. The SCF is a power law over approximately an order of magnitude in spatial separation in every map. The power law slope of the SCF, its normalization, and the spectral line width averaged over the whole map, are computed for all the observational maps.

turbulence kinematics↗
DOE OSTI2016

Multicomponent density functional theory embedding formulation

Multicomponent density functional theory (DFT) methods have been developed to treat two types of particles, such as electrons and nuclei, quantum mechanically at the same level. In the nuclear-electronic orbital (NEO) approach, all electrons and select nuclei, typically key protons, are treated quantum mechanically. For multicomponent DFT methods developed within the NEO framework, electron-proton correlation functionals based on explicitly correlated wavefunctions have been designed and used in conjunction with well-established electronic exchange-correlation functionals. Herein a general theory for multicomponent embedded DFT is developed to enable the accurate treatment of larger systems. In the general theory, the total electronic density is separated into two subsystem densities, denoted as regular and special, and different electron-proton correlation functionals are used for these two electronic densities. In the specific implementation, the special electron density is defined in terms of spatially localized Kohn-Sham electronic orbitals, and electron-proton correlation is included only for the special electron density. The electron-proton correlation functional depends on only the special electron density and the proton density, whereas the electronic exchange-correlation functional depends on the total electronic density. This scheme includes the essential electron-proton correlation, which is a relatively local effect, as well as the electronic exchange-correlation for the entire system. This multicomponent DFT-in-DFT embedding theory is applied to the HCN and FHF{sup −} molecules in conjunction with two different electron-proton correlation functionals and three different electronic exchange-correlation functionals. The results illustrate that this approach provides qualitatively accurate nuclear densities in a computationally tractable manner. The general theory is also easily extended to other types of partitioning schemes for multicomponent systems.

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

Rethinking the ill-posedness of the spectral function reconstruction — Why is it fundamentally hard and how Artificial Neural Networks can help

Reconstructing hadron spectral functions through Euclidean correlation functions are of the important missions in lattice QCD calculations. However, in a Källen–Lehmann (KL) spectral representation, the reconstruction is observed to be ill-posed in practice. It is usually ascribed to the fewer observation points compared to the number of points in the spectral function. In this paper, by solving the eigenvalue problem of continuous KL convolution, we show analytically that the ill-posedness of the inversion is fundamental and it exists even for continuous correlation functions. We discussed how to introduce regulators to alleviate the predicament, in which include the Artificial Neural Networks (ANNs) representations recently proposed by the Authors in another study. The uniqueness of solutions using ANNs representations is manifested analytically and validated numerically. Reconstructed spectral functions using different regularization schemes are also demonstrated, together with their eigen-mode decomposition. We observe that components with large eigenvalues can be reliably reconstructed by all methods, whereas those with low eigenvalues need to be constrained by regulators.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2016

Radiation detector device for rejecting and excluding incomplete charge collection events

A radiation detector device is provided that is capable of distinguishing between full charge collection (FCC) events and incomplete charge collection (ICC) events based upon a correlation value comparison algorithm that compares correlation values calculated for individually sensed radiation detection events with a calibrated FCC event correlation function. The calibrated FCC event correlation function serves as a reference curve utilized by a correlation value comparison algorithm to determine whether a sensed radiation detection event fits the profile of the FCC event correlation function within the noise tolerances of the radiation detector device. If the radiation detection event is determined to be an ICC event, then the spectrum for the ICC event is rejected and excluded from inclusion in the radiation detector device spectral analyses. The radiation detector device also can calculate a performance factor to determine the efficacy of distinguishing between FCC and ICC events.

36 MATERIALS SCIENCE↗
NASA NTRS2008

Stochastic Transport Theory for Investigating the Three-Dimensional Canopy Structure from Space Measurements

Radiation reflected from vegetation canopies exhibits high spatial variation. Satellite-borne sensors measure the mean intensities emanating from heterogeneous vegetated pixels. The theory of radiative transfer in stochastic media provides the most logical linkage between satellite observations and the three-dimensional canopy structure through a closed system of simple equations which contains the mean intensity and higher statistical moments directly as its unknowns. Although this theory has been a highly active research field in recent years, its potential for satellite remote sensing of vegetated surfaces has not been fully realized because of the lack of models of a canopy pair-correlation function that the stochastic radiative transfer equations require. The pair correlation function is defined as the probability of finding simultaneously phytoelements at two points. This paper presents analytical and Monte Carlo generated pair correlation functions. Theoretical and numerical analyses show that the spatial correlation between phytoelements is primarily responsible for the effects of the three-dimensional canopy structure on canopy reflective and absorptive properties. The pair correlation function, therefore, is the most natural and physically meaningful measure of the canopy structure over a wide range of scales. The stochastic radiative transfer equations naturally admit this measure and thus provide a powerful means to investigate the three-dimensional canopy structure from space. Canopy reflectances predicted by the stochastic equations are assessed by comparisons with the PARABOLA measurements from coniferous and broadleaf forest stands in the BOREAS Southern Study Areas. The pair correlation functions are derived from data on tree structural parameters collected during field campaigns conducted at these sites. The simulated canopy reflectances compare well with the PARABOLA data.

Huang, Dong↗
DOE OSTI2025

Dynamical correlation between ions in liquid seen in real space and time

Controlling ionic transport in liquids is anticipated to provide new scientific and technological opportunities, but it requires accurate knowledge of atomic-scale dynamics of ions beyond the hydrodynamic description. Atomic dynamics in liquids is characterized by strong and dynamical correlations among atoms, which render a conventional approach to describing the dynamics in reciprocal space challenging. We propose an alternative approach to describe liquid dynamics in real space and time using the time-delayed two-body correlation function, Van Hove correlation function, and discuss recent results on the local dynamics in water and electrolytes.

74 ATOMIC AND MOLECULAR PHYSICS↗
DOE OSTI2014

Can the ring polymer molecular dynamics method be interpreted as real time quantum dynamics?

The ring polymer molecular dynamics (RPMD) method has gained popularity in recent years as a simple approximation for calculating real time quantum correlation functions in condensed media. However, the extent to which RPMD captures real dynamical quantum effects and why it fails under certain situations have not been clearly understood. Addressing this issue has been difficult in the absence of a genuine justification for the RPMD algorithm starting from the quantum Liouville equation. To this end, a new and exact path integral formalism for the calculation of real time quantum correlation functions is presented in this work, which can serve as a rigorous foundation for the analysis of the RPMD method as well as providing an alternative derivation of the well established centroid molecular dynamics method. The new formalism utilizes the cyclic symmetry of the imaginary time path integral in the most general sense and enables the expression of Kubo-transformed quantum time correlation functions as that of physical observables pre-averaged over the imaginary time path. Upon filtering with a centroid constraint function, the formulation results in the centroid dynamics formalism. Upon filtering with the position representation of the imaginary time path integral, we obtain an exact quantum dynamics formalism involving the same variables as the RPMD method. The analysis of the RPMD approximation based on this approach clarifies that an explicit quantum dynamical justification does not exist for the use of the ring polymer harmonic potential term (imaginary time kinetic energy) as implemented in the RPMD method. It is analyzed why this can cause substantial errors in nonlinear correlation functions of harmonic oscillators. Such errors can be significant for general correlation functions of anharmonic systems. We also demonstrate that the short time accuracy of the exact path integral limit of RPMD is of lower order than those for finite discretization of path. The present quantum dynamics formulation also serves as the basis for developing new quantum dynamical methods that utilize the cyclic nature of the imaginary time path integral.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
NASA NTRS2009

Core Noise Diagnostics of Turbofan Engine Noise Using Correlation and Coherence Functions

Cross-correlation and coherence functions are used to look for periodic acoustic components in turbofan engine combustor time histories, to investigate direct and indirect combustion noise source separation based on signal propagation time delays, and to provide information on combustor acoustics. Using the cross-correlation function, time delays were identified in all cases, clearly indicating the combustor is the source of the noise. In addition, unfiltered and low-pass filtered at 400 Hz signals had a cross-correlation time delay near 90 ms, while the low-pass filtered at less than 400 Hz signals had a cross-correlation time delay longer than 90 ms. Low-pass filtering at frequencies less than 400 Hz partially removes the direct combustion noise signals. The remainder includes the indirect combustion noise signal, which travels more slowly because of the dependence on the entropy convection velocity in the combustor. Source separation of direct and indirect combustion noise is demonstrated by proper use of low-pass filters with the cross-correlation function for a range of operating conditions. The results may lead to a better idea about the acoustics in the combustor and may help develop and validate improved reduced-order physics-based methods for predicting direct and indirect combustion noise.

Miles, Jeffrey H.↗
DOE OSTI2020

Realizable hyperuniform and nonhyperuniform particle configurations with targeted spectral functions via effective pair interactions

The capacity to identify realizable many-body configurations associated with targeted functional forms for the pair correlation function $g_2(r)$ or its corresponding structure factor $\textit{S(k)}$ is of great fundamental and practical importance. While there are obvious necessary conditions that a prescribed structure factor at number density ρ must satisfy to be configurationally realizable, sufficient conditions are generally not known due to the infinite degeneracy of configurations with different higher-order correlation functions. A major aim of this paper is to expand our theoretical knowledge of the class of pair correlation functions or structure factors that are realizable by classical disordered ensembles of particle configurations, including exotic “hyperuniform” varieties. We first introduce a theoretical formalism that provides a means to draw classical particle configurations from canonical ensembles with certain pairwise-additive potentials that could correspond to targeted analytical functional forms for the structure factor. This formulation enables us to devise an improved algorithm to construct systematically canonical-ensemble particle configurations with such targeted pair statistics, whenever realizable. As a proof of concept, we test the algorithm by targeting several different structure factors across dimensions that are known to be realizable and one hyperuniform target that is known to be nontrivially unrealizable. Our algorithm succeeds for all realizable targets and appropriately fails for the unrealizable target, demonstrating the accuracy and power of the method to numerically investigate the realizability problem. Subsequently, we also target several families of structure-factor functions that meet the known necessary realizability conditions but are not known to be realizable by disordered hyperuniform point configurations, including $\textit{d}$-dimensional Gaussian structure factors, $\textit{d}$-dimensional generalizations of the two-dimensional one-component plasma (OCP), and the $\textit{d}$-dimensional Fourier duals of the previous OCP cases. Moreover, we also explore unusual nonhyperuniform targets, including “hyposurficial” and “antihyperuniform” examples. In all of these instances, the targeted structure factors are achieved with high accuracy, suggesting that they are indeed realizable by equilibrium configurations with pairwise interactions at positive temperatures. Remarkably, we also show that the structure factor of nonequilibrium perfect glass, specified by two-, three-, and four-body interactions, can also be realized by equilibrium pair interactions at positive temperatures. In this work, our findings lead us to the conjecture that any realizable structure factor corresponding to either a translationally invariant equilibrium or nonequilibrium system can be attained by an equilibrium ensemble involving only effective pair interactions. Our investigation not only broadens our knowledge of analytical functional forms for $g_2(r)$ and $\textit{S(k)}$ associated with disordered point configurations across dimensions but also deepens our understanding of many-body physics. Moreover, our work can be applied to the design of materials with desirable physical properties that can be tuned by their pair statistics.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
NASA NTRS1992

Galaxy clusters and cold dark matter - A low-density unbiased universe?

Large-scale simulations of a universe dominated by cold dark matter (CDM) are tested against two fundamental properties of clusters of galaxies: the cluster mass function and the cluster correlation function. We find that standard biased CDM models are inconsistent with these observations for any bias parameter b. A low-density, low-bias CDM-type model, with or without a cosmological constant, appears to be consistent with both the cluster mass function and the cluster correlations. The low-density model agrees well with the observed correlation function of the Abell, Automatic Plate Measuring Facility (APM), and Edinburgh-Durham cluster catalogs. The model is in excellent agreement with the observed dependence of the correlation strength on cluster mean separation, reproducing the measured universal dimensionless cluster correlation. The low-density model is also consistent with other large-scale structure observations, including the APM angular galaxy-correlations, and for lambda = 1-Omega with the COBE results of the microwave background radiation fluctuations.

Bahcall, Neta A.↗
DOE OSTI2015

An observational signal of the void shape correlation and its link to the cosmic web

The shapes of cosmic voids are prone to distortions caused by external tidal forces since their low densities imply a lower internal resistance. This susceptibility of the void shapes to tidal distortions makes them useful as indicators of large-scale tidal and density fields, despite the practical difficulty in defining them. Using the void catalog constructed by Pan et al. from the Seventh Data Release of the Sloan Digital Sky Survey (SDSS DR7), we detect a clear 4σ signal of spatial correlations of the void shapes on a scale of 20 h{sup −1} Mpc and show that the signal is robust against the projection of the void shapes onto the plane of sky. By constructing a simple analytic model for the void shape correlation, within the framework of tidal torque theory, we demonstrate that the void shape correlation function scales linearly with the two-point correlation function of the linear density field. We also find direct observational evidence for the cross-correlation of the void shapes with the large-scale velocity shear field that was linearly reconstructed by Lee et al. from SDSS DR7. We discuss the possibility of using the void shape correlation function to break the degeneracy between the density parameter and the power spectrum amplitude and to independently constrain the neutrino mass as well.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2015

Scaling spin–phonon and spin–spin interactions in magnetoelectric Gd{sub 1−x}Y{sub x}MnO{sub 3}

We present a systematic study of the structure and lattice dynamics at room temperature, and the phonon behavior at low temperatures in orthorhombic Gd{sub 1−x}Y{sub x}MnO{sub 3} manganites, with 0≤x≤0.4. Powder x-ray diffraction and Raman scattering at ambient conditions reveal that the Jahn–Teller distortion is composition-independent, while the Mn–O1–Mn bond angle increases by about 0.5° from x=0 to x=0.4. The spin–phonon coupling was ascertained from the relation between the renormalized wavenumber of the in-plane O2 stretching mode, associated with the spin–spin correlation function. The balance between competitive magnetic interactions is discussed based on the temperature dependence of the phonon frequency renormalization. - Graphical abstract: Wavenumber of the in-plane O2 stretching mode as a function of the spin–spin correlation function, for GdMnO{sub 3} (a), and Gd{sub 0.8}Y{sub 0.2}MnO{sub 3} (b). - Highlights: • Crucial role of structural distortions induced by ion substitution. • Tuning of magnetic interactions through ion substitution. • Facing spin–phonon coupling and competitive exchange magnetic interactions. • Scaling of spin–phonon and spin–spin mechanisms.

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

Exploring the limit of accuracy for density functionals based on the generalized gradient approximation: Local, global hybrid, and range-separated hybrid functionals with and without dispersion corrections

The limit of accuracy for semi-empirical generalized gradient approximation (GGA) density functionals is explored by parameterizing a variety of local, global hybrid, and range-separated hybrid functionals. The training methodology employed differs from conventional approaches in 2 main ways: (1) Instead of uniformly truncating the exchange, same-spin correlation, and opposite-spin correlation functional inhomogeneity correction factors, all possible fits up to fourth order are considered, and (2) Instead of selecting the optimal functionals based solely on their training set performance, the fits are validated on an independent test set and ranked based on their overall performance on the training and test sets. The 3 different methods of accounting for exchange are trained both with and without dispersion corrections (DFT-D2 and VV10), resulting in a total of 491 508 candidate functionals. For each of the 9 functional classes considered, the results illustrate the trade-off between improved training set performance and diminished transferability. Since all 491 508 functionals are uniformly trained and tested, this methodology allows the relative strengths of each type of functional to be consistently compared and contrasted. The range-separated hybrid GGA functional paired with the VV10 nonlocal correlation functional emerges as the most accurate form for the present training and test sets, which span thermochemical energy differences, reaction barriers, and intermolecular interactions involving lighter main group elements.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2017

Mitigating the impact of the DESI fiber assignment on galaxy clustering

In this paper, we present a simple strategy to mitigate the impact of an incomplete spectroscopic redshift galaxy sample as a result of fiber assignment and survey tiling. The method has been designed for the Dark Energy Spectroscopic Instrument (DESI) galaxy survey but may have applications beyond this. We propose a modification to the usual correlation function that nulls the almost purely angular modes affected by survey incompleteness due to fiber assignment. Predictions of this modified statistic can be calculated given a model of the two point correlation function. The new statistic can be computed with a slight modification to the data catalogues input to the standard correlation function code and does not incur any additional computational time. Lastly, we show that the spherically averaged baryon acoustic oscillation signal is not biased by the new statistic.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2015

Communication: Water on hexagonal boron nitride from diffusion Monte Carlo

Despite a recent flurry of experimental and simulation studies, an accurate estimate of the interaction strength of water molecules with hexagonal boron nitride is lacking. Here, we report quantum Monte Carlo results for the adsorption of a water monomer on a periodic hexagonal boron nitride sheet, which yield a water monomer interaction energy of −84 ± 5 meV. We use the results to evaluate the performance of several widely used density functional theory (DFT) exchange correlation functionals and find that they all deviate substantially. Differences in interaction energies between different adsorption sites are however better reproduced by DFT.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗