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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 145 records · Page 8
All sourcesNASA NTRSDOE OSTI
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↗
DOE OSTI2023

Self-calibrating optical galaxy cluster selection bias using cluster, galaxy, and shear cross-correlations

ABSTRACT The clustering signals of galaxy clusters are powerful tools for self-calibrating the mass–observable relation and are complementary to cluster abundance and lensing. In this work, we explore the possibility of combining three correlation functions – cluster lensing, the cluster–galaxy cross-correlation function, and the galaxy autocorrelation function – to self-calibrate optical cluster selection bias, the boosted clustering and lensing signals in a richness-selected sample mainly caused by projection effects. We develop mock catalogues of redMaGiC-like galaxies and redMaPPer-like clusters by applying halo occupation distribution models to N-body simulations and using counts-in-cylinders around massive haloes as a richness proxy. In addition to the previously known small-scale boost in projected correlation functions, we find that the projection effects also significantly boost three-dimensional correlation functions to scales of 100 $h^{-1} \, \rm Mpc$. We perform a likelihood analysis assuming survey conditions similar to the Dark Energy Survey and show that the selection bias can be self-consistently constrained at the 10 per cent level. We discuss strategies for applying this approach to real data. We expect that expanding the analysis to smaller scales and using deeper lensing data would further improve the constraints on cluster selection bias.

Astronomy & Astrophysics↗
DOE OSTI2023

Hyper Suprime-Cam Year 3 results: Measurements of clustering of SDSS-BOSS galaxies, galaxy-galaxy lensing, and cosmic shear

Here we utilize the Sloan Digital Sky Survey Baryon Oscillation Spectroscopic Survey (SDSS-BOSS) galaxies and its overlap with approximately 416 sq degrees of deep grizy-band imaging from the Subaru Hyper Suprime-Cam Survey (HSC). We perform measurements of three two-point correlations which form the basis of the cosmological inference presented in our companion papers, Miyatake et al. and Sugiyama et al. We use three approximately volume limited subsamples of spectroscopic galaxies by their i-band magnitude from the SDSS-BOSS: LOWZ (0.1 < z < 0.35), CMASS1 (0.43 < z < 0.55) and CMASS2 (0.55 < z < 0.7), respectively. We present high signal-to-noise ratio measurements of the projected correlation functions of these galaxies, which is expected to be proportional to the projected matter correlation function on large scales with a proportionality constant dependent on the bias of galaxies. In order to help break the degeneracy between the amplitude of the matter correlation and the bias of these spectroscopic galaxies, we use the distortions of the shapes of fainter galaxies in HSC due to weak gravitational lensing, to measure the galaxy-galaxy lensing signal, which probes the projected galaxy-matter cross-correlation function of the SDSS-BOSS galaxies. We also measure the cosmic shear correlation functions from HSC galaxies which is related to the projected matter correlation function. We demonstrate the robustness of our measurements by subjecting each of them to a variety of systematic tests. Our use of a single sample of HSC source galaxies is crucial to calibrate any residual systematic biases in the inferred redshifts of our galaxies. We also describe the construction of a suite of mocks: (i) spectroscopic galaxy catalogs which obey the clustering and abundance of each of the three SDSS-BOSS subsamples, and (ii) galaxy shape catalogs which obey the footprint of the HSC survey and have been appropriately sheared by the large-scale structure expected in a Lambda Cold Dark Matter model. Finally, we use these mock catalogs to compute the covariance of each of our observables.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2024

Relativistic corrections to the correlated basis function effective nuclear Hamiltonian

We discuss the inclusion of relativistic boost corrections into the correlated basis function effective nuclear Hamiltonian, derived from a realistic model of two- and three-nucleon interactions using the formalism of correlated basis functions and the cluster expansion technique. Different procedures to take into account the effects of boost interactions are compared on the basis of the ability to reproduce the nuclear matter equation of state obtained from accurate quantum many-body calculations. Furthermore, the results of our study show that the repulsive contribution of the boost interaction significantly depends on the underlying model of the nonrelativistic potential. On the other hand, the dominant relativistic correction turns out to be the corresponding reduction of the strength of repulsive three-nucleon interactions, leading to a significant softening of the equation of state of nuclear matter at supranuclear densities.

Neutron stars & pulsars↗
DOE OSTI2020

Universal dynamics of coarsening during polymer-polymer thin-film spinodal dewetting kinetics

The dewetting dynamics of a supported bilayer polymer thin film on a solid substrate is investigated using grazing incidence x-ray photon correlation spectroscopy. We find that the top layer dewets via the spinodal mechanism. The kinetics of the dewetting is studied by monitoring the time evolution of the surface diffuse x-ray scattering intensity. We study the time evolution of fluctuations about the average surface structure by measuring the two-time x-ray intensity fluctuation correlation functions. Using these two-time correlation functions we quantify the crossover from early-time diffusive dynamics to hydrodynamics. The early diffusive regime satisfies dynamic universality. The two-time correlation functions also quantify the onset of hydrodynamic effects. The hydrodynamic regime is observed during the spinodal dewetting process as these interactions are not screened.

36 MATERIALS SCIENCE↗
DOE OSTI2026

Learning the generating functional for variance reduction in lattice QCD

The generating functional in quantum field theory provides the natural framework for constructing correlation functions as derivatives with respect to source operators. We present a methodology that leverages machine-learned normalizing flows to reduce the variance of arbitrary $N$-point correlation functions of bosonic operators in lattice gauge field theory calculations by encoding a representation of the generating functional. We show that it is possible to systematically approach noiseless estimators of correlation functions in this framework. We demonstrate this methodology with applications to calculations of glueball correlation functions and Wilson loops in Quantum Chromodynamics and Yang-Mills theory. The results show up to three orders of magnitude variance reduction.

Abbott, Ryan [Columbia U.] (ORCID:0000000258778005↗
DOE OSTI2020

Local self-motion of water through the Van Hove function

Here, we show that the self-part of the Van Hove Function the correlation function describing the dynamics of a single molecule of water can be determined through a high-resolution inelastic X-ray scattering experiment. The measurement of inelastic X-ray scattering up to 10 Å -1 makes it possible to convert the inelastic X-ray scattering spectra into the Van Hove function, and its self-part is extracted from the short-range correlations. The diffusivity estimated from the short-range dynamics of water molecules is different from the long-range diffusivity measured by other methods. This approach using the experimentally determined self-part of the Van Hove function will be useful to the study of the local dynamics of atoms and molecules in liquids.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2023

Lattice quantum chromodynamics at large isospin density

We present an algorithm to compute correlation functions for systems with the quantum numbers of many identical mesons from lattice quantum chromodynamics (QCD). The algorithm is numerically stable and allows for the computation of n-pion correlation functions for n ϵ {1, … , N} using a single N × N matrix decomposition, improving on previous algorithms. We apply the algorithm to calculations of correlation functions with up to 6144 charged pions using two ensembles of gauge field configurations generated with quark masses corresponding to a pion mass m π = 170 MeV and spacetime volumes of (4.4 3 × 8.8) fm 4 and (5.8 3 × 11.6) fm 4 . We also discuss statistical techniques for the analysis of such systems, in which the correlation functions vary over many orders of magnitude. In particular, we observe that the many-pion correlation functions are well-approximated by log-normal distributions, allowing the extraction of the energies of these systems. Using these energies, the large-isospin-density, zero-baryon-density region of the QCD phase diagram is explored. A peak is observed in the energy density at an isospin chemical potential μ I ~ 1.5m π , signaling the transition into a Bose-Einstein condensed phase. The isentropic speed of sound, c s , in the medium is seen to exceed the ideal-gas (conformal) limit ($c^{2}_{s} ≤ 1/3)$ over a wide range of chemical potential before falling towards the asymptotic expectation at μ I ~ 15m π . These, and other thermodynamic observables, indicate that the isospin chemical potential must be large for the system to be well described by an ideal gas or perturbative QCD.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2023

Convergence of halo statistics: code comparison between rockstar and compaso using scale-free simulations

ABSTRACT In this study, we perform a halo-finder code comparison between rockstar and compaso. Based on our previous analysis aiming at quantifying resolution of N-body simulations by exploiting large (up to N = 40963) simulations of scale-free cosmologies run using abacus, we focus on convergence of the halo mass function, two-point correlation function, and mean radial pairwise velocities of halo centres selected with the aforementioned two algorithms. We establish convergence, for both rockstar and compaso, of mass functions at the 1 per cent precision level and of the mean pairwise velocities (and also two-point correlation function) at the 2 per cent level. At small scales and masses, we find that rockstar exhibits greater self-similarity. We also highlight the role played by the merger-tree post-processing of compaso haloes on their convergence. Finally, we give resolution limits expressed as a minimum particle number per halo in a form that can be directly extrapolated to Lambda cold dark matter.

Astronomy & Astrophysics↗
DOE OSTI2021

On the three-dimensional spatial correlations of curved dislocation systems

Abstract Coarse-grained descriptions of dislocation motion in crystalline metals inherently represent a loss of information regarding dislocation-dislocation interactions. In the present work, we consider a coarse-graining framework capable of re-capturing these interactions by means of the dislocation-dislocation correlation functions. The framework depends on a convolution length to define slip-system-specific dislocation densities. Following a statistical definition of this coarse-graining process, we define a spatial correlation function which will allow the arrangement of the discrete line system at two points—and thus the strength of their interactions at short range—to be recaptured into a mean field description of dislocation dynamics. Through a statistical homogeneity argument, we present a method of evaluating this correlation function from discrete dislocation dynamics simulations. Finally, results of this evaluation are shown in the form of the correlation of dislocation densities on the same slip-system. These correlation functions are seen to depend weakly on plastic strain, and in turn, the dislocation density, but are seen to depend strongly on the convolution length. Implications of these correlation functions in regard to continuum dislocation dynamics as well as future directions of investigation are also discussed.

Anderson, Joseph Pierre (ORCID:0000000329760903)↗
DOE OSTI2020

Nearest neighbour distributions: New statistical measures for cosmological clustering

ABSTRACT The use of summary statistics beyond the two-point correlation function to analyse the non-Gaussian clustering on small scales, and thereby, increasing the sensitivity to the underlying cosmological parameters, is an active field of research in cosmology. In this paper, we explore a set of new summary statistics – the k-Nearest Neighbour Cumulative Distribution Functions (kNN-CDF). This is the empirical cumulative distribution function of distances from a set of volume-filling, Poisson distributed random points to the k-nearest data points, and is sensitive to all connected N-point correlations in the data. The kNN-CDF can be used to measure counts in cell, void probability distributions, and higher N-point correlation functions, all using the same formalism exploiting fast searches with spatial tree data structures. We demonstrate how it can be computed efficiently from various data sets – both discrete points, and the generalization for continuous fields. We use data from a large suite of N-body simulations to explore the sensitivity of this new statistic to various cosmological parameters, compared to the two-point correlation function, while using the same range of scales. We demonstrate that the use of kNN-CDF improves the constraints on the cosmological parameters by more than a factor of 2 when applied to the clustering of dark matter in the range of scales between 10 and $40\, h^{-1}\, {\rm Mpc}$. We also show that relative improvement is even greater when applied on the same scales to the clustering of haloes in the simulations at a fixed number density, both in real space, as well as in redshift space. Since the kNN-CDF are sensitive to all higher order connected correlation functions in the data, the gains over traditional two-point analyses are expected to grow as progressively smaller scales are included in the analysis of cosmological data, provided the higher order correlation functions are sensitive to cosmology on the scales of interest.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2023

The Aemulus Project. V. Cosmological Constraint from Small-scale Clustering of BOSS Galaxies

We analyze clustering measurements of BOSS galaxies using a simulation-based emulator of two-point statistics. We focus on the monopole and quadrupole of the redshift-space correlation function, and the projected correlation function, at scales of 0.1 ~ 60 h -1 Mpc. Although our simulations are based on wCDM with general relativity (GR), we include a scaling parameter of the halo velocity field, γ f , defined as the amplitude of the halo velocity field relative to the GR prediction. We divide the BOSS data into three redshift bins. After marginalizing over other cosmological parameters, galaxy bias parameters, and the velocity scaling parameter, we find fσ 8 (z = 0.25) = 0.413 ± 0.031, fσ 8 (z = 0.4) = 0.470 ± 0.026, and fσ 8 (z = 0.55) = 0.396 ± 0.022. Compared with Planck observations using a flat Lambda cold dark matter model, our results are lower by 1.9σ, 0.3σ, and 3.4σ, respectively. These results are consistent with other recent simulation-based results at nonlinear scales, including weak lensing measurements of BOSS LOWZ galaxies, two-point clustering of eBOSS LRGs, and an independent clustering analysis of BOSS LOWZ. All these results are generally consistent with a combination of ${\gamma }_{f}^{1/2}{\sigma }_{8}\approx 0.75$. We note, however, that the BOSS data is well fit assuming GR, i.e., γf = 1. We cannot rule out an unknown systematic error in the galaxy bias model at nonlinear scales, but near-future data and modeling will enhance our understanding of the galaxy–halo connection, and provide a strong test of new physics beyond the standard model.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2020

Electronic Structures and Magnetism of Zr-, Th-, and U-based Metal-Organic Frameworks (MOFs) by Density Functional Theory

Metal-organic frameworks (MOFs) have recently gained wide interest as candidate materials for nuclear waste immobilization. While the fundamental thermodynamic properties, such as the substitution energies determine the favorability of radionuclide sequestration by utilization of a MOF matrix, the studies of MOF electronic structure reveal the role of d-, and/or f-electrons on changes in physical properties of actinide-containing materials. We use density functional theory (DFT) calculations to investigate the electronic structures of Zr-, Th-, and U-MOFs, including their electronic band structures and, where appropriate, their magnetic properties. We employ various DFT methods including DFT+U, collinear spin-polarization, spin-orbit coupling, and different flavors of exchange-correlation functionals to assess the robustness to the specific exchange-correlation functional. Unlike the Zr-, and Th-MOFs, the U-MOF is found to be sensitive to electron localization and spin; hence we explore the magnetic structure of the U-MOF in further detail.

Metal-Organic Framework, MOF, Actinides, DFT↗
DOE OSTI2022

Efficient reconstruction and validation of heterogeneous microstructures for energy applications

The digital reconstruction of microstructures is necessary for simulations in fields ranging from geology to electrochemistry, but the state-of-the-art digital reconstruction techniques often compromise between resolution and field of view. It is challenging to retain detailed microstructure information in large-scale reconstructions. Here, this study investigates different aspects of the Yeong-Torquato algorithm based on correlation functions to make it more efficient. We achieve this goal by reducing the computational complexity of the chord-length distribution function and the two-point correlation function, applying the random sphere-packing method as the initial condition, and restricting potential voxel swaps to interfaces. In addition, a novel superposition parallel scheme is introduced to aid in searching for potential voxel swaps. The algorithm proposed is validated by comparing the pore-size distributions of reconstructed 3D custom battery electrodes from a sample dataset obtained from transmission X-ray microscopy. From a sample image with 200 x 200 pixels, the code can reconstruct a 300 x 300 x 300 structure in under 22 h and reconstruct a 400 x 400 x 400 structure in 43 h with eight cores.

42 ENGINEERING↗
DOE OSTI2024

The Aemulus Project. VI. Emulation of Beyond-standard Galaxy Clustering Statistics to Improve Cosmological Constraints

Abstract There is untapped cosmological information in galaxy redshift surveys in the nonlinear regime. In this work, we use the Aemulus suite of cosmological N -body simulations to construct Gaussian process emulators of galaxy clustering statistics at small scales (0.1–50 h −1 Mpc) in order to constrain cosmological and galaxy bias parameters. In addition to standard statistics—the projected correlation function w p ( r p ), the redshift-space monopole of the correlation function ξ 0 ( s ), and the quadrupole ξ 2 ( s )—we emulate statistics that include information about the local environment, namely the underdensity probability function P U ( s ) and the density-marked correlation function M ( s ). This extends the model of Aemulus III for redshift-space distortions by including new statistics sensitive to galaxy assembly bias. In recovery tests, we find that the beyond-standard statistics significantly increase the constraining power on cosmological parameters of interest: including P U ( s ) and M ( s ) improves the precision of our constraints on Ω m by 27%, σ 8 by 19%, and the growth of structure parameter, f σ 8 , by 12% compared to standard statistics. We additionally find that scales below ∼6 h −1 Mpc contain as much information as larger scales. The density-sensitive statistics also contribute to constraining halo occupation distribution parameters and a flexible environment-dependent assembly bias model, which is important for extracting the small-scale cosmological information as well as understanding the galaxy–halo connection. This analysis demonstrates the potential of emulating beyond-standard clustering statistics at small scales to constrain the growth of structure as a test of cosmic acceleration.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2020

Perturbation theory for modeling galaxy bias: validation with simulations of the Dark Energy Survey

We describe perturbation theory (PT) models of galaxy bias for applications to photometric galaxy surveys. We model the galaxy-galaxy and galaxy-matter correlation functions in configuration space and validate against measurements from mock catalogs designed for the Dark Energy Survey (DES). We find that an effective PT model with five galaxy bias parameters provides a good description of the 3D correlation functions above scales of 4 Mpc/$h$ and $z < 1$. Our tests show that at the projected precision of the DES-Year 3 analysis, two of the non-linear bias parameters can be fixed to their co-evolution values, and a third (the $k^2$ term for higher derivative bias) set to zero. The agreement is typically at the 2 percent level over scales of interest, which is the statistical uncertainty of our simulation measurements. To achieve this level of agreement, our {\it fiducial} model requires using the full non-linear matter power spectrum (rather than the 1-loop PT one). We also measure the relationship between the non-linear and linear bias parameters and compare them to their expected co-evolution values. We use these tests to motivate the galaxy bias model and scale cuts for the cosmological analysis of the Dark Energy Survey; our conclusions are generally applicable to all photometric surveys.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2020

Linear point and sound horizon as purely geometric standard rulers

The baryon acoustic oscillations feature (BAO) imprinted in the clustering correlation function is known to furnish us cosmic distance determinations that are independent of the cosmological-background model and the primordial perturbation parameters. These measurements can be accomplished rigorously by means of the purely geometric BAO methods. To date two different purely geometric BAO approaches have been proposed. The first exploits the linear-point standard ruler. The second, called correlation-function model-fitting, exploits the sound-horizon standard ruler. A key difference between them is that, when estimated from clustering data, the linear point makes use of a cosmological-model-independent procedure to extract the ratio of the ruler to the cosmic distance, while the correlation-function model-fitting relies on a phenomenological cosmological model for the correlation function. Nevertheless the two rulers need to be precisely defined independently of any specific observable (e.g., the BAO). We define the linear point and sound horizon and we fully characterize and compare the two rulers’ cosmological-parameter dependence. We find that they are both geometrical (i.e., independent of the primordial cosmological parameters) within the required accuracy, and that they have the same parameter dependence for a wide range of parameter values. We estimate the rulers’ best-fit values and errors, given the cosmological constraints obtained by the Planck Satellite team from their measurements of the cosmic microwave background temperature and polarization anisotropies. We do this for three different cosmological models encompassed by the purely geometric BAO methods. In each case we find that the relative errors of the two rulers coincide and they are insensitive to the assumed cosmological model. Interestingly both the linear point and the sound horizon shift by 0.5σ when we do not fix the spatial geometry to be flat in Λ CDM. Finally, this points toward a sensitivity of the rulers to different cosmological models when they are estimated from the cosmic microwave background.

79 ASTRONOMY AND ASTROPHYSICS↗