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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 721 records · Page 40
All sourcesNASA NTRSDOE OSTI
DOE OSTI2016

Effect of simple solutes on the long range dipolar correlations in liquid water

Intermolecular correlations in liquid water at ambient conditions have generally been characterized through short range density fluctuations described through the atomic pair distribution functions. Recent numerical and experimental results have suggested that such a description of order or structure in liquid water is incomplete and there exist considerably longer ranged orientational correlations in water that can be studied through dipolar correlations. In this study, using large scale classical, atomistic molecular dynamics simulations using TIP4P-Ew and TIP3P models of water, we show that salts such as sodium chloride (NaCl), potassium chloride (KCl), caesium chloride (CsCl), and magnesium chloride (MgCl{sub 2}) have a long range effect on the dipolar correlations, which cannot be explained by the notion of structure making and breaking by dissolved ions. Observed effects are explained through orientational stratification of water molecules around ions and their long range coupling to the global hydrogen bond network by virtue of the sum rule for water. The observations for single hydrophilic solutes are contrasted with the same for a single methane (CH{sub 4}) molecule. We observe that even a single small hydrophobe can result in enhancement of long range orientational correlations in liquid water, contrary to the case of dissolved ions, which have been observed to have a reducing effect. The observations from this study are discussed in the context of hydrophobic effect.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2016

Coupled-cluster based basis sets for valence correlation calculations

Novel basis sets are generated that target the description of valence correlation in atoms H through Ar. The new contraction coefficients are obtained according to the Atomic Natural Orbital (ANO) procedure from CCSD(T) (coupled-cluster singles and doubles with perturbative triples correction) density matrices starting from the primitive functions of Dunning et al. [J. Chem. Phys. 90, 1007 (1989); ibid. 98, 1358 (1993); ibid. 100, 2975 (1993)] (correlation consistent polarized valence X-tuple zeta, cc-pVXZ). The exponents of the primitive Gaussian functions are subject to uniform scaling in order to ensure satisfaction of the virial theorem for the corresponding atoms. These new sets, named ANO-VT-XZ (Atomic Natural Orbital Virial Theorem X-tuple Zeta), have the same number of contracted functions as their cc-pVXZ counterparts in each subshell. The performance of these basis sets is assessed by the evaluation of the contraction errors in four distinct computations: correlation energies in atoms, probing the density in different regions of space via 〈r{sup n}〉 (−3 ≤ n ≤ 3) in atoms, correlation energies in diatomic molecules, and the quality of fitting potential energy curves as measured by spectroscopic constants. All energy calculations with ANO-VT-QZ have contraction errors within “chemical accuracy” of 1 kcal/mol, which is not true for cc-pVQZ, suggesting some improvement compared to the correlation consistent series of Dunning and co-workers.

74 ATOMIC AND MOLECULAR PHYSICS↗
DOE OSTI2016

A cumulant functional for static and dynamic correlation

A functional for the cumulant energy is introduced. The functional is composed of a pair-correction and static and dynamic correlation energy components. The pair-correction and static correlation energies are functionals of the natural orbitals and the occupancy transferred between near-degenerate orbital pairs, rather than the orbital occupancies themselves. The dynamic correlation energy is a functional of the statically correlated on-top two-electron density. The on-top density functional used in this study is the well-known Colle-Salvetti functional. Using the cc-pVTZ basis set, the functional effectively models the bond dissociation of H{sub 2}, LiH, and N{sub 2} with equilibrium bond lengths and dissociation energies comparable to those provided by multireference second-order perturbation theory. The performance of the cumulant functional is less impressive for HF and F{sub 2}, mainly due to an underestimation of the dynamic correlation energy by the Colle-Salvetti functional.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2024

Exchange–correlation entropy from the generalized thermal adiabatic connection

Warm dense matter is a highly energetic phase characterized by strong correlations, thermal effects, and quantum mechanical electrons. Thermal density functional theory is commonly used in simulations of this challenging phase, driving the development of temperature-dependent approximations to the exchange–correlation free energy. Approaches using the adiabatic connection formula are well known at zero temperature and have been recently leveraged at non-zero temperatures as well. In this work, a generalized thermal adiabatic connection (GTAC) formula is proposed, introducing a fictitious temperature parameter. This allows extraction of the exchange–correlation entropy S XC using simulated interaction strength scaling. Here, this procedure uses a Hellmann–Feynman approach to express the exchange–correlation entropy in terms of a temperature- and interaction strength-dependent exchange–correlation potential energy. In addition, analysis of S XC as a function of interaction strength suggests new forms for approximations, and GTAC itself offers a new framework for exploring both the exact and approximate interplay of temperature, density, and interaction strength across a wide range of conditions.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2015

CORRELATION ANALYSIS BETWEEN TIBET AS-γ TeV COSMIC RAY AND WMAP NINE-YEAR DATA

The WMAP team subtracted template-based foreground models to produce foreground-reduced maps, and masked point sources and uncertain sky regions directly; however, whether foreground residuals exist in the WMAP foreground-reduced maps is still an open question. Here, we use Pearson correlation coefficient analysis with AS-γ TeV cosmic ray (CR) data to probe possible foreground residuals in the WMAP nine-year data. The correlation results between the CR and foreground-contained maps (WMAP foreground-unreduced maps, WMAP template-based, and Maximum Entropy Method foreground models) suggest that: (1) CRs can trace foregrounds in the WMAP data; (2) at least some TeV CRs originate from the Milky Way; (3) foregrounds may be related to the existence of CR anisotropy (loss-cone and tail-in structures); (4) there exist differences among different types of foregrounds in the decl. range of <15°. Then, we generate 10,000 mock cosmic microwave background (CMB) sky maps to describe the cosmic variance, which is used to measure the effect of the fluctuations of all possible CMB maps to the correlations between CR and CMB maps. Finally, we do correlation analysis between the CR and WMAP foreground-reduced maps, and find that: (1) there are significant anticorrelations; and (2) the WMAP foreground-reduced maps are credible. However, the significant anticorrelations may be accidental, and the higher signal-to-noise ratio Planck SMICA map cannot reject the hypothesis of accidental correlations. We therefore can only conclude that the foreground residuals exist with ∼95% probability.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2015

DECONSTRUCTING THERMAL SUNYAEV–ZEL’DOVICH—GRAVITATIONAL LENSING CROSS-CORRELATIONS: IMPLICATIONS FOR THE INTRACLUSTER MEDIUM

Recent first detections of the cross-correlation of the thermal Sunyaev–Zel’dovich (tSZ) signal in Planck cosmic microwave background (CMB) temperature maps with gravitational lensing maps inferred from the Planck CMB data and the CFHTLenS galaxy survey provide new probes of the relationship between baryons and dark matter. Using cosmological hydrodynamics simulations, we show that these cross-correlation signals are dominated by contributions from hot gas in the intracluster medium (ICM), rather than diffuse, unbound gas located beyond the virial radius (the “missing baryons”). Thus, these cross-correlations offer a tool with which to study the ICM over a wide range of halo masses and redshifts. In particular, we show that the tSZ—CMB lensing cross-correlation is more sensitive to gas in lower-mass, higher-redshift halos and gas at larger cluster-centric radii than the tSZ—galaxy lensing cross-correlation. Combining these measurements with primary CMB data will constrain feedback models through their signatures in the ICM pressure profile. We forecast the ability of ongoing and future experiments to constrain the parameters of a phenomenological ICM model, including the mean amplitude of the pressure–mass relation, the redshift evolution of this amplitude, and the mean outer logarithmic slope of the pressure profile. The results are promising, with ≈5%–20% precision constraints achievable with upcoming experiments, even after marginalizing over cosmological parameters.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2015

DARK MATTER SEARCHES IN THE GAMMA-RAY EXTRAGALACTIC BACKGROUND VIA CROSS-CORRELATIONS WITH GALAXY CATALOGS

We compare the measured angular cross-correlation between the Fermi-Large Area Telescope γ-ray sky and catalogs of extragalactic objects with the expected signal induced by weakly interacting massive particle (WIMP) dark matter (DM). We include a detailed description of the contribution of astrophysical γ-ray emitters such as blazars, misaligned active galactic nucleus (AGN), and star-forming galaxies, and perform a global fit to the measured cross-correlation. Five catalogs are considered: Sloan Digital Sky Survey (SDSS)-DR6 quasars, Two Micron All Sky Survey galaxies, NRAO VLA Sky Survey radio galaxies, SDSS-DR8 Luminous Red Galaxies, and the SDSS-DR8 main galaxy sample. To model the cross-correlation signal, we use the halo occupation distribution formalism to estimate the number of galaxies of a given catalog in DM halos and their spatial correlation properties. We discuss uncertainties in the predicted cross-correlation signal arising from the DM clustering and WIMP microscopic properties, which set the DM γ-ray emission. The use of different catalogs probing objects at different redshifts significantly reduces, though not completely, the degeneracy among the different γ-ray components. We find that the presence of a significant WIMP DM signal is allowed by the data but not significantly preferred by the fit, although this is mainly due to a degeneracy with the misaligned AGN component. With modest substructure boost, the sensitivity of this method excludes thermal annihilation cross sections at 95% level for WIMP masses up to few tens of GeV. Constraining the low-redshift properties of astrophysical populations with future data will further improve the sensitivity to DM.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2025

Sensitivity of transverse momentum correlations to early-stage and thermal fluctuations

Transverse momentum correlations were recently measured by the ALICE collaboration at the LHC [Acharya et al (2020 Phys. Lett. B 804 135375)]. A long-range structure in terms of relative pseudorapidity of particle pairs is observed. This may imply some signal of the initial state owing to the sheer spread of the correlation. However, the fluctuations inside a thermally equilibrated medium have to be taken into account, serving as motivation for this paper. Using lattice Quantum Chromodynamics constraints, we predicted the development and spread of balancing correlations caused by energy-momentum conservation. At the same time, we propagated the Gaussian-shaped initial correlation using hydrodynamics to estimate its effects. Our findings suggest that the resulting correlation, known as ‘the ridge,’ is sensitive both to flucutations seeded in the pre-equilibrium stage and to those seeded in the equilibrated medium. This can provide important insight into the early stages of the collision.

ALICE↗
DOE OSTI2018

Correlated materials design: prospects and challenges

The design of correlated materials challenges researchers to combine the maturing, high throughput framework of DFT-based materials design with the rapidly-developing first-principles theory for correlated electron systems. We review the field of correlated materials, distinguishing two broad classes of correlation effects, static and dynamics, and describe methodologies to take them into account. We introduce a material design workflow, and illustrate it via examples in several materials classes, including superconductors, charge ordering materials and systems near an electronically driven metal to insulator transition, highlighting the interplay between theory and experiment with a view towards finding new materials. We review the statistical formulation of the errors of currently available methods to estimate formation energies. We formulate an approach for estimating a lower-bound for the probability of a new compound to form. Correlation effects have to be considered in all the material design steps. Furthermore, these include bridging between structure and property, obtaining the correct structure and predicting material stability. We introduce a post-processing strategy to take them into account.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2014

Probing correlations of early magnetic fields using μ-distortion

The damping of a non-uniform magnetic field between the redshifts of about 10{sup 4} and 10{sup 6} injects energy into the photon-baryon plasma and causes the CMB to deviate from a perfect blackbody spectrum, producing a so-called μ-distortion. We can calculate the correlation (μ T) of this distortion with the temperature anisotropy T of the CMB to search for a correlation ( B{sup 2}ζ) between the magnetic field B and the curvature perturbation ζ; knowing the ( B{sup 2}ζ) correlation would help us distinguish between different models of magnetogenesis. Since the perturbations which produce the μ-distortion will be much smaller scale than the relevant density perturbations, the observation of this correlation is sensitive to the squeezed limit of ( B{sup 2}ζ), which is naturally parameterized by b{sub NL} (a parameter defined analogously to f{sub NL}). We find that a PIXIE-like CMB experiments has a signal to noise S/N≈ 1.0 × b{sub NL} ( B-tilde {sub μ}/10nG){sup 2}, where B-tilde {sub μ} is the magnetic field's strength on μ-distortion scales normalized to today's redshift; thus, a 10 nG field would be detectable with b{sub NL}=O(1). However, if the field is of inflationary origin, we generically expect it to be accompanied by a curvature bispectrum (ζ{sup 3}) induced by the magnetic field. For sufficiently small magnetic fields, the signal ( B{sup 2} ζ) will dominate, but for B-tilde {sub μ}∼> 1 nG, one would have to consider the specifics of the inflationary magnetogenesis model. We also discuss the potential post-magnetogenesis sources of a ( B{sup 2}ζ) correlation and explain why there will be no contribution from the evolution of the magnetic field in response to the curvature perturbation.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2014

The TT, TB, EB and BB correlations in anisotropic inflation

The ongoing and future experiments will measure the B-mode from different sky coverage and frequency bands, with the potential to reveal non-trivial features in polarization map. In this work we study the TT, TB, EB and BB correlations associated with the B-mode polarization of CMB map in models of charged anisotropic inflation. The model contains a chaotic-type large field complex inflaton which is charged under the U(1) gauge field. We calculate the statistical anisotropies generated in the power spectra of the curvature perturbation, the tensor perturbation and their cross-correlation. It is shown that the asymmetry in tensor power spectrum is a very sensitive probe of the gauge coupling. While the level of statistical anisotropy in temperature power spectrum can be small and satisfy the observational bounds, the interactions from the gauge coupling can induce large directional dependence in tensor modes. This will leave interesting anisotropic fingerprints in various correlations involving the B-mode polarization such as the TB cross-correlation which may be detected in upcoming Planck polarization data. In addition, the TT correlation receives an anisotropic contribution from the tensor sector which naturally decays after l ∼> 100. We expect that the mechanism of using tensor sector to induce asymmetry at low l to be generic which can also be applied to address other low l CMB anomalies.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2015

Angular correlation of cosmic neutrinos with ultrahigh-energy cosmic rays and implications for their sources

Cosmic neutrino events detected by the IceCube Neutrino Observatory with energy 0∼> 3 TeV have poor angular resolutions to reveal their origin. Ultrahigh-energy cosmic rays (UHECRs), with better angular resolutions at 0>6 EeV energies, can be used to check if the same astrophysical sources are responsible for producing both neutrinos and UHECRs. We test this hypothesis, with statistical methods which emphasize invariant quantities, by using data from the Pierre Auger Observatory, Telescope Array and past cosmic-ray experiments. We find that the arrival directions of the cosmic neutrinos are correlated with 0≥ 10 EeV UHECR arrival directions at confidence level ≈ 90%. The strength of the correlation decreases with decreasing UHECR energy and no correlation exists at energy 0∼ 6 EeV . A search in astrophysical databases within 3{sup o} of the arrival directions of UHECRs with energy 0≥ 10 EeV, that are correlated with the IceCube cosmic neutrinos, resulted in 18 sources from the Swift-BAT X-ray catalog with redshift z≤ 0.06. We also found 3 objects in the Kühr catalog of radio sources using the same criteria. The sources are dominantly Seyfert galaxies with Cygnus A being the most prominent member. We calculate the required neutrino and UHECR fluxes to produce the observed correlated events, and estimate the corresponding neutrino luminosity (25 TeV–2.2 PeV) and cosmic-ray luminosity (500 TeV–180 EeV), assuming the sources are the ones we found in the Swift-BAT and Kühr catalogs. We compare these luminosities with the X-ray luminosity of the corresponding sources and discuss possibilities of accelerating protons to 0∼> 10 EeV and produce neutrinos in these sources.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2015

Correlation of isocurvature perturbation and non-Gaussianity

We explore the correlations between primordial non-Gaussianity and isocurvature perturbation. We sketch the generic relation between the bispectrum of the curvature perturbation and the cross-correlation power spectrum in the presence of explicit couplings between the inflaton and another light field which gives rise to isocurvature perturbation. Using a concrete model of a Peccei-Quinn type field with generic gravitational couplings, we illustrate explicitly how the primordial bispectrum correlates with the cross-correlation power spectrum. Assuming the resulting f{sub NL} ∼ O(1), we find that the form of the correlation depends mostly upon the inflation model but only weakly on the axion parameters, even though f{sub NL} itself does depend heavily on the axion parameters.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2016

Angular correlation between IceCube high-energy starting events and starburst sources

Starburst galaxies and star-forming regions in the Milkyway, with high rate of supernova activities, are candidate sources of high-energy neutrinos. Using a gamma-ray selected sample of these sources we perform statistical analysis of their angular correlation with the four-year sample of high-energy starting events (HESE), detected by the IceCube Neutrino Observatory. We find that the two samples (starburst galaxies and local star-forming regions) are correlated with cosmic neutrinos at ∼ (2–3)σ (pre-trial) significance level, when the full HESE sample with deposited energy ∼> 20 TeV is considered. However when we consider the HESE sample with deposited energy ∼> 60 TeV, which is almost free of atmospheric neutrino and muon backgrounds, the significance of correlation decreased drastically. We perform a similar study for Galactic sources in the 2nd Catalog of Hard Fermi -LAT Sources (2FHL, >50 GeV) catalog as well, obtaining ∼ (2–3)σ (pre-trial) correlation, however the significance of correlation increases with higher cutoff energy in the HESE sample for this case. We also fit available gamma-ray data from these sources using a pp interaction model and calculate expected neutrino fluxes. We find that the expected neutrino fluxes for most of the sources are at least an order of magnitude lower than the fluxes required to produce the HESE neutrinos from these sources. This puts the starburst sources being the origin of the IceCube HESE neutrinos in question.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2017

The cross-correlation between 21 cm intensity mapping maps and the Lyα forest in the post-reionization era

We investigate the cross-correlation signal between 21cm intensity mapping maps and the Lyα forest in the fully non-linear regime using state-of-the-art hydrodynamic simulations. The cross-correlation signal between the Lyα forest and 21cm maps can provide a coherent and comprehensive picture of the neutral hydrogen (HI) content of our Universe in the post-reionization era, probing both its mass content and volume distribution. We compute the auto-power spectra of both fields together with their cross-power spectrum at z = 2.4 and find that on large scales the fields are completely anti-correlated. This anti-correlation arises because regions with high (low) 21cm emission, such as those with a large (low) concentration of damped Lyα systems, will show up as regions with low (high) transmitted flux. We find that on scales smaller than k ≅ 0.2 h Mpc{sup −1} the cross-correlation coefficient departs from −1, at a scale where non-linearities show up. We use the anisotropy of the power spectra in redshift-space to determine the values of the bias and of the redshift-space distortion parameters of both fields. We find that the errors on the value of the cosmological and astrophysical parameters could decrease by 30% when adding data from the cross-power spectrum, in a conservative analysis. Our results point out that linear theory is capable of reproducing the shape and amplitude of the cross-power up to rather non-linear scales. Finally, we find that the 21cm-Lyα cross-power spectrum can be detected by combining data from a BOSS-like survey together with 21cm intensity mapping observations by SKA1-MID with a S/N ratio higher than 3 in k element of [0.06,1] h Mpc{sup −1}. We emphasize that while the shape and amplitude of the 21cm auto-power spectrum can be severely affected by residual foreground contamination, cross-power spectra will be less sensitive to that and therefore can be used to identify systematics in the 21cm maps.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2022

Beyond quantum cluster theories: multiscale approaches for strongly correlated systems

The degrees of freedom that confer to strongly correlated systems their many intriguing properties also render them fairly intractable through typical perturbative treatments. For this reason, the mechanisms responsible for their technologically promising properties remain mostly elusive. Computational approaches have played a major role in efforts to fill this void. In particular, dynamical mean field theory and its cluster extension, the dynamical cluster approximation have allowed significant progress. However, despite all the insightful results of these embedding schemes, computational constraints, such as the minus sign problem in quantum Monte Carlo (QMC), and the exponential growth of the Hilbert space in exact diagonalization (ED) methods, still limit the length scale within which correlations can be treated exactly in the formalism. A recent advance aiming to overcome these difficulties is the development of multiscale many body approaches whereby this challenge is addressed by introducing an intermediate length scale between the short length scale where correlations are treated exactly using a cluster solver such QMC or ED, and the long length scale where correlations are treated in a mean field manner. At this intermediate length scale correlations can be treated perturbatively. This is the essence of multiscale many-body methods. Furthermore, we will review various implementations of these multiscale many-body approaches, the results they have produced, and the outstanding challenges that should be addressed for further advances.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2023

Turbulence and E × B flow correlations across the L-H transition in DIII-D deuterium and hydrogen plasmas

The isotope dependence of the low- to high confinement-mode (L- to H-mode) transition power threshold P LH presents significant challenges for the initial (non-nuclear) hydrogen operations phase of the international thermonuclear experimental reactor (ITER). Here, we examine the isotope dependence of turbulence and E × B flow correlation properties in the L-mode edge plasma, leading up to the L-H transition. At marginal auxiliary power (near P LH ), turbulence is initially suppressed periodically during limit cycle oscillations (LCO) that precede the transition to sustained H-mode confinement. Here, we present evidence that the long-range (toroidal) correlation of the E × B edge plasma flow across the LCO phase is much weaker in hydrogen than in deuterium in the DIII-D tokamak, congruent with the higher threshold power P LH required to access LCO and H-mode in hydrogen. Concomitantly, the time required to initially quench edge turbulence via localized edge E × B flow shear is significantly longer in hydrogen (1–1.5 ms) than in deuterium (approx. 100 µs). No toroidal long-range correlation of the turbulence amplitude is observed, in agreement with expectations based on the relatively short poloidal turbulence correlation length. Radial edge turbulence and flow correlation lengths are longer in deuterium than in hydrogen plasmas as one would expect from ‘naïve’ gyro-Bohm isotope transport scaling, despite the substantially higher thermal flux across the last closed flux surface in hydrogen before the L-H transition. This article is part of a discussion meeting issue 'H-mode transition and pedestal studies in fusion plasmas'.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2018

Revealing the role of electron-electron correlations by mapping dissociation of highly excited D 2 + using ultrashort XUV pulses

Understanding electron-electron correlations in matter ranging from atoms to solids represents a grand challenge for both experiment and theory. Here, these correlations occur on attosecond timescales and have only recently become experimentally accessible. In the case of highly excited systems, the task of understanding and probing correlated interactions is even greater. In this work, we combine state-of-the-art light sources and advanced detection techniques with ab initio calculations to unravel the role of electron-electron correlation in D 2 photoionization by mapping the dissociation of a highly excited D 2 + molecule. Correlations between the two electrons dictate the pathways along which the molecule dissociates and lead to a superposition of excited ionic states. Using 3D Coulomb explosion imaging and electron-ion coincidence techniques, we assess the relative contribution of competing parent ion states to the dissociation process for different orientations of the molecule with respect to the laser polarization, which is consistent with a shake-up ionization process. As a step toward observing coherent superposition experimentally, we map the relevant nuclear potentials using Coulomb explosion imaging and show theoretically that such an experiment could confirm this coherence via two-path interference.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗