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At least 811 records · Page 45
All sourcesNASA NTRSDOE OSTI
DOE OSTI2024

Correlative single-cell hard X-ray computed tomography and X-ray fluorescence imaging

Abstract X-ray computed tomography (XCT) and X-ray fluorescence (XRF) imaging are two non-invasive imaging techniques to study cellular structures and chemical element distributions, respectively. However, correlative X-ray computed tomography and fluorescence imaging for the same cell have yet to be routinely realized due to challenges in sample preparation and X-ray radiation damage. Here we report an integrated experimental and computational workflow for achieving correlative multi-modality X-ray imaging of a single cell. The method consists of the preparation of radiation-resistant single-cell samples using live-cell imaging-assisted chemical fixation and freeze-drying procedures, targeting and labeling cells for correlative XCT and XRF measurement, and computational reconstruction of the correlative and multi-modality images. With XCT, cellular structures including the overall structure and intracellular organelles are visualized, while XRF imaging reveals the distribution of multiple chemical elements within the same cell. Our correlative method demonstrates the feasibility and broad applicability of using X-rays to understand cellular structures and the roles of chemical elements and related proteins in signaling and other biological processes.

59 BASIC BIOLOGICAL SCIENCES↗
DOE OSTI2022

Correlation-driven electronic reconstruction in FeTe 1−x Se x

Electronic correlation is of fundamental importance to high temperature superconductivity. While the low energy electronic states in cuprates are dominantly affected by correlation effects across the phase diagram, observation of correlation-driven changes in fermiology amongst the iron-based superconductors remains rare. Here we present experimental evidence for a correlation-driven reconstruction of the Fermi surface tuned independently by two orthogonal axes of temperature and Se/Te ratio in the iron chalcogenide family FeTe 1−x Se x . We demonstrate that this reconstruction is driven by the de-hybridization of a strongly renormalized d xy orbital with the remaining itinerant iron 3 d orbitals in the emergence of an orbital-selective Mott phase. Our observations are further supported by our theoretical calculations to be salient spectroscopic signatures of such a non-thermal evolution from a strongly correlated metallic phase into an orbital-selective Mott phase in d xy as Se concentration is reduced.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2017

Generalized-active-space pair-density functional theory: an efficient method to study large, strongly correlated, conjugated systems

Predicting ground- and excited-state properties of open-shell organic molecules by electronic structure theory can be challenging because an accurate treatment has to correctly describe both static and dynamic electron correlation. Strongly correlated systems, i.e., systems with near-degeneracy correlation effects, are particularly troublesome. Multiconfigurational wave function methods based on an active space are adequate in principle, but it is impractical to capture most of the dynamic correlation in these methods for systems characterized by many active electrons. Here, we recently developed a new method called multiconfiguration pair-density functional theory (MC-PDFT), that combines the advantages of wave function theory and density functional theory to provide a more practical treatment of strongly correlated systems. Here we present calculations of the singlet–triplet gaps in oligoacenes ranging from naphthalene to dodecacene. Calculations were performed for unprecedently large orbitally optimized active spaces of 50 electrons in 50 orbitals, and we test a range of active spaces and active space partitions, including four kinds of frontier orbital partitions. We show that MC-PDFT can predict the singlet–triplet splittings for oligoacenes consistent with the best available and much more expensive methods, and indeed MC-PDFT may constitute the benchmark against which those other models should be compared, given the absence of experimental data.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2023

Transition-state correlations for predicting thermochemistry of adsorbates and surface reactions

Estimating thermochemical properties from linear correlations may provide a pathway to circumvent expensive density functional theory (DFT) calculations for quantities such as pre-exponentials and temperature corrections to DFT energies. Here, in this work, we construct thermochemical scaling relations between C 1 –C 6 n-alkanes in the gas phase and adsorbed alkyl chains extending from several transition metal surfaces, and examine changes in the slope and fit between metals and adsorption sites. We subsequently add –OH, –NH 2 , C$=$O, and C$=$C functional groups to the C 1 –C 6 molecules and demonstrate strong linear correlations for thermochemistry across all species. We broaden the correlations to incorporate transition states of C 1 –C 6 n-alkane dehydrogenation reactions, where thermochemistry for computationally prohibitive transition-state calculations can be quickly assessed. Additionally, we rationalize the linearity of thermochemical correlations based on the composition of the homologous series and theoretical assessments. As an application of the correlations, we estimate pre-exponentials for elementary surface reactions of ethane and propane hydrogenolysis on Ru(0001), which is of relevance to plastic hydrogenolysis. Depending on kinetically important steps, entropic contributions may be necessary to include in certain reaction mechanisms; in contrasting examples, entropies are found to be relatively insignificant for ethane hydrogenolysis but pertinent for propane hydrogenolysis.

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

Diffusioosmotic flow reversals due to ion–ion electrostatic correlations

Existing theories of diffusioosmosis have neglected ion–ion electrostatic correlations, which are important in concentrated electrolytes. Here, we develop a mathematical model to numerically compute the diffusioosmotic mobilities of binary symmetric electrolytes across low to high concentrations in a charged parallel-plate channel. We use the modified Poisson equation to model the ion–ion electrostatic correlations and the Bikerman model to account for the finite size of ions. We report two key findings. First, ion–ion electrostatic correlations can cause a unique reversal in the direction of diffusioosmosis. Such a reversal is not captured by existing theories, occurs at ≈ 0.4 M for a monovalent electrolyte, and at a much lower concentration of ≈ 0.003 M for a divalent electrolyte in a channel with the same surface charge. This highlights that diffusioosmosis of a concentrated electrolyte can be qualitatively different from that of a dilute electrolyte, not just in its magnitude but also its direction. Second, we predict a separate diffusioosmotic flow reversal, which is not due to electrostatic correlations but the competition between the underlying chemiosmosis and electroosmosis. This reversal can be achieved by varying the magnitude of the channel surface charge without changing its sign. However, electrostatic correlations can radically change how this flow reversal depends on the channel surface charge and ion diffusivity between a concentrated and a dilute electrolyte. Furthermore, the mathematical model developed here can be used to design diffusioosmosis of dilute and concentrated electrolytes, which is central to applications such as species mixing and separation, enhanced oil recovery, and reverse electrodialysis.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2015

Measurement‐based correlation approach for power system dynamic response estimation

Understanding power system dynamics is essential for online stability assessment and control applications. Global positioning system‐synchronised phasor measurement units and frequency disturbance recorders (FDRs) make power system dynamics visible and deliver an accurate picture of the overall operation condition to system operators. However, in the actual field implementations, some measurement data can be inaccessible for various reasons, for example, most notably failure of communication. In this study, a measurement‐based approach is proposed to estimate the missing power system dynamics. Specifically, a correlation coefficient index is proposed to describe the correlation relationship between different measurements. Then, the auto‐regressive with exogenous input identification model is employed to estimate the missing system dynamic response. The US Eastern Interconnection is utilised in this study as a case study. The robustness of the correlation approach is verified by a wide variety of case studies as well. Finally, the proposed correlation approach is applied to the real FDR data for power system dynamic response estimation. The results indicate that the correlation approach could help select better input locations and thus improve the response estimation accuracy.

Bai, Feifei↗
DOE OSTI2016

Planck 2015 results: XXIII. The thermal Sunyaev-Zeldovich effect-cosmic infrared background correlation

In this paper, we use Planck data to detect the cross-correlation between the thermal Sunyaev-Zeldovich (tSZ) effect and the infrared emission from the galaxies that make up the the cosmic infrared background (CIB). We first perform a stacking analysis towards Planck-confirmed galaxy clusters. We detect infrared emission produced by dusty galaxies inside these clusters and demonstrate that the infrared emission is about 50% more extended than the tSZ effect. Modelling the emission with a Navarro-Frenk-White profile, we find that the radial profile concentration parameter is c 500 = 1.00 +0.18 -0.15 . This indicates that infrared galaxies in the outskirts of clusters have higher infrared flux than cluster-core galaxies. We also study the cross-correlation between tSZ and CIB anisotropies, following three alternative approaches based on power spectrum analyses: (i) using a catalogue of confirmed clusters detected in Planck data; (ii) using an all-sky tSZ map built from Planck frequency maps; and (iii) using cross-spectra between Planck frequency maps. With the three different methods, we detect the tSZ-CIB cross-power spectrum at significance levels of (i) 6σ; (ii) 3σ; and (iii) 4σ. We model the tSZ-CIB cross-correlation signature and compare predictions with the measurements. The amplitude of the cross-correlation relative to the fiducial model is A tSZ-CIB = 1.2 ± 0.3. Finally, this result is consistent with predictions for the tSZ-CIB cross-correlation assuming the best-fit cosmological model from Planck 2015 results along with the tSZ and CIB scaling relations.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2017

Baryon acoustic oscillations from the complete SDSS-III Lyα-quasar cross-correlation function at z = 2.4

We present a measurement of baryon acoustic oscillations (BAO) in the cross-correlation of quasars with the Lyα-forest flux-transmission at a mean redshift z = 2.40. The measurement uses the complete SDSS-III data sample: 168,889 forests and 234,367 quasars from the SDSS Data Release DR12. In addition to the statistical improvement on our previous study using DR11, we have implemented numerous improvements at the analysis level allowing a more accurate measurement of this cross-correlation. We also developed the first simulations of the cross-correlation allowing us to test different aspects of our data analysis and to search for potential systematic errors in the determination of the BAO peak position. We measure the two ratios D H (z = 2.40)=r d = 9.01 ± 0.36 and D M (z = 2.40)=r d = 35.7 ±1.7, where the errors include marginalization over the non-linear velocity of quasars and the metal - quasar cross-correlation contribution, among other effects. These results are within 1.8σ of the prediction of the flat-ΛCDM model describing the observed CMB anisotropies.We combine this study with the Lyα-forest auto-correlation function (Bautista et al. 2017), yielding D H (z = 2.40)=r d = 8.94 ± 0.22 and D M (z = 2.40)=r d = 36.6 ± 1.2, within 2.3σ of the same flat-ΛCDM model.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2021

Investigation of the correlation patterns and the Compton dominance variability of Mrk 421 in 2017

We present a detailed characterisation and theoretical interpretation of the broadband emission of the paradigmatic TeV blazar Mrk 421, with a special focus on the multi-band flux correlations. The dataset has been collected through an extensive multi-wavelength campaign organised between 2016 December and 2017 June. The instruments involved are MAGIC, FACT, Fermi-LAT, Swift, GASP-WEBT, OVRO, Medicina, and Metsähovi. Additionally, four deep exposures (several hours long) with simultaneous MAGIC and NuSTAR observations allowed a precise measurement of the falling segments of the two spectral components. The very-high-energy (VHE; E> 100 GeV) gamma rays and X-rays are positively correlated at zero time lag, but the strength and characteristics of the correlation change substantially across the various energy bands probed. The VHE versus X-ray fluxes follow different patterns, partly due to substantial changes in the Compton dominance for a few days without a simultaneous increase in the X-ray flux (i.e., orphan gamma-ray activity). Studying the broadband spectral energy distribution (SED) during the days including NuSTAR observations, we show that these changes can be explained within a one-zone leptonic model with a blob that increases its size over time. The peak frequency of the synchrotron bump varies by two orders of magnitude throughout the campaign. Our multi-band correlation study also hints at an anti-correlation between UV-optical and X-ray at a significance higher than 3σ. A VHE flare observed on MJD 57788 (2017 February 4) shows gamma-ray variability on multi-hour timescales, with a factor ten increase in the TeV flux but only a moderate increase in the keV flux. The related broadband SED is better described by a two-zone leptonic scenario rather than by a one-zone scenario. We find that the flare can be produced by the appearance of a compact second blob populated by high energetic electrons spanning a narrow range of Lorentz factors, from γ' min =2x10 4 to γ' max =6x10 5 .

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2025

Beyond the two-point correlation: Constraining primordial non-Gaussianity with density-perturbation moments

Constraining primordial non-Gaussianity (PNG) on the large-scale cosmic structure (LSS) is an important step in understanding properties of the early Universe, specifically in distinguishing between different inflationary models. Measuring PNG relies on evaluating the scale-dependent correlations in the density field. New summary statistics beyond the two- and three-point correlation functions in configuration space and their Fourier-space counterparts, the power- and bispectrum may provide increased sensitivity. We introduce a new method for extracting the PNG signal imprinted on the LSS by using the first three Gaussian moments of the normalized correlation in density perturbations, evaluated on varying distance scales. We aim to assess this method’s sensitivity to local PNG, parameterized by f NL . We performed spherical convolutions on a range of scales on dark-matter-halo simulations to measure the scale-dependent correlations in the density field. From these, we computed the first three moments and compared them to a model expectation vector, parameterized to the second power in f NL . Our method provides about 21% improvement in sensitivity to f NL with respect to using the two-point correlation function alone. Notably, we find that the second moment alone carries nearly as much constraining power as the mean, highlighting the potential of higher order statistics. Given its simplicity and efficiency, this framework is well suited for application to current and upcoming large-scale surveys such as the Dark Energy Spectroscopic Instrument (DESI).

early universe↗
DOE OSTI2024

Bulk flow and correlation measurements at LHCb

Particle correlations are a powerful tool to study the properties of the bulk nuclear matter produced in relativistic heavy ion collisions. The momentum correlations between identical particles originating from the same particle-emitting source, referred to as the Bose-Einstein correlations, measure scales that are related to the geometrical size of the source. The two-particle azimuthal angular correlations measure the spatial anisotropy of produced particles, providing information on collective phenomena arising in the dense nuclear medium. This contribution will discuss new LHCb measurements of Bose- Einstein correlations and, for the first time, the collective flow coefficients in the far forward rapidity region.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗
DOE OSTI2015

Contributed Review: Review of integrated correlative light and electron microscopy

New developments in the field of microscopy enable to acquire increasing amounts of information from large sample areas and at an increased resolution. Depending on the nature of the technique, the information may reveal morphological, structural, chemical, and still other sample characteristics. In research fields, such as cell biology and materials science, there is an increasing demand to correlate these individual levels of information and in this way to obtain a better understanding of sample preparation and specific sample properties. To address this need, integrated systems were developed that combine nanometer resolution electron microscopes with optical microscopes, which produce chemically or label specific information through spectroscopy. The complementary information from electron microscopy and light microscopy presents an opportunity to investigate a broad range of sample properties in a correlated fashion. An important part of correlating the differences in information lies in bridging the different resolution and image contrast features. The trend to analyse samples using multiple correlated microscopes has resulted in a new research field. Current research is focused, for instance, on (a) the investigation of samples with nanometer scale distribution of inorganic and organic materials, (b) live cell analysis combined with electron microscopy, and (c) in situ spectroscopic and electron microscopy analysis of catalytic materials, but more areas will benefit from integrated correlative microscopy.

46 INSTRUMENTATION RELATED TO NUCLEAR SCIENCE AND ↗
DOE OSTI2015

The exchange-correlation effects on surface plasmon oscillations in semi-bounded quantum plasma

We studied the surface plasmon waves in a quantum plasma half-space by considering the effects of exchange and correlation for the electrons. We used a quantum hydrodynamic approach, including the full set of Maxwell equations and considering two new quantities (measuring the exchange and correlation effects) in addition to the Fermi electron temperature and the quantum Bohm potential, to derive the dispersion relation for the surface plasmon waves. It was found that the exchange-correlation effects significantly modified the behavior of surface plasmon waves. We showed that the frequency of surface plasmon wave was down-shifted by the exchange-correlation effects. On the other hand, the quantum effects (including of the exchange-correlation effects and the quantum Bohm potential) was seen to cause an increase in the phase speed of surface plasmon waves. Our results can help to understand the propagation properties of surface waves in intense laser produced solid density plasmas and metallic plasmas.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2017

Reference Correlation for the Viscosity of Carbon Dioxide

A comprehensive database of experimental and computed data for the viscosity of carbon dioxide (CO 2 ) was compiled and a new reference correlation was developed. Literature results based on an ab initio potential energy surface were the foundation of the correlation of the viscosity in the limit of zero density in the temperature range from 100 K to 2000 K. Guided symbolic regression was employed to obtain a new functional form that extrapolates correctly to T → 0 K and to 10 000 K. Coordinated measurements at low density made it possible to implement the temperature dependence of the Rainwater-Friend theory in the linear-in-density viscosity term. The residual viscosity could be formulated with a scaling term ργ/T the significance of which was confirmed by symbolic regression. The final viscosity correlation covers temperatures from 100 K to 2000 K for gaseous CO 2 , and from 220 K to 700 K with pressures along the melting line up to 8000 MPa for compressed and supercritical liquid states. The data representation is more accurate than with the previous correlations, and the covered pressure and temperature range is significantly extended. The critical enhancement of the viscosity of CO 2 is included in the new correlation.

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

Limitations of the clump-correlation theories of shear-induced turbulence suppression

The clump theory, primarily constructed by Dupree [Phys. Fluids 15, 334 (1972)] based on the moment approach and then generalized to the correlation theory [Y. Z. Zhang and S. M. Mahajan, Phys. Fluids B 5, 2000 (1993)], has long served as a basis for constructing theories of turbulence suppression by shear flow. In order to reveal the “intrinsic approximation” invoked in the clump-correlation theory, we examine a model based on two dimensional magnetized drift waves. After a rigorous derivation of the exact response function—a key to average the Green function of the system—we show that the Dupree, Zhang-Mahajan approach is recovered as the lowest order approximation in a small dimensionless parameter $Υ$ which is a triple product of the correlation time, wave number, and fluctuating drift velocity. The clump-correlation theory, thus, constitutes the Gaussian and lowest order non-Markovian process for a homogeneous stationary turbulence. Lastly we also provide, especially for the tokamak community, a readily usable formula to evaluate the effectiveness of shear-flow suppression; this formula pertains regardless of the specific model of correlation time.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2018

Reduced electronic correlation effects in half substituted Ba(Fe 1-x Co x ) 2 As 2

In this work, we report a comprehensive study of the tridimensional nature and orbital character of the low-energy electronic structure in 50% Cobalt doped Ba(Fe 1-x Co x ) 2 As 2 ( d 6.5 ), by using polarization- and photon energy-dependent angle-resolved photoemission spectroscopy. An extra electron-like Fermi surface is observed around the Brillouin zone boundary compared with isoelectronic K y Fe 2-x Se 2 ( d 6.5 ). The bands near the Fermi level (E F ) are mainly derived from Fe/Co 3 d t 2g orbitals, revealing visible dispersions along the k z direction. In combination with the local density approximation and the dynamical mean-field theory calculations, we find that the As 4 p bands are non-renormalized and the whole 3d band needs to be renormalized by a “single” factor of ~1.6, indicating moderate electronic correlation effects. The “single” factor description of the correlation strength among the different 3 d orbitals is also in sharp contrast to orbital-dependent correlation effects in BaFe 2 As 2 . Our findings indicate a remarkable reduction of correlation effects with little difference among 3 d orbitals in BaFeCoAs 2 , due to the increased filling of the electronic 3 d shell in the presence of significant Hund's coupling. Finally, the results support that the electronic correlation effects and multiple orbital physics play an important role in the superconductivity of the 122 system and in other ferropnictides.

36 MATERIALS SCIENCE↗
DOE OSTI2022

Comparing correlation components and approximations in Hartree–Fock and Kohn–Sham theories via an analytical test case study

The asymmetric Hubbard dimer is a model that allows for explicit expressions of the Hartree–Fock (HF) and Kohn–Sham (KS) states as analytical functions of the external potential, Δv, and of the interaction strength, U. We use this unique circumstance to establish a rigorous comparison between the individual contributions to the correlation energies stemming from the two theories in the {U, Δv} parameter space. Within this analysis of the Hubbard dimer, we observe a change in the sign of the HF kinetic correlation energy, compare the indirect repulsion energies, and derive an expression for the “traditional” correlation energy, i.e., the one that corrects the HF estimate, in a pure site-occupation function theory spirit [Eq. (45)]. Next, we test the performances of the Liu–Burke and the Seidl–Perdew–Levy functionals, which model the correlation energy based on its weak- and strong-interaction limit expansions and can be used for both the traditional and the KS correlation energies. Further, our results show that, in the Hubbard dimer setting, they typically work better for the HF reference, despite having been originally devised for KS. These conclusions are somewhat in line with prior assessments of these functionals on various chemical datasets. However, the Hubbard dimer model allows us to show the extent of the error that may occur in using the strong-interaction ingredient for the KS reference in place of the one for the HF reference, as has been carried out in most of the prior assessments.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2023

The influence of counterion structure identity on conductivity, dynamical correlations, and ion transport mechanisms in polymerized ionic liquids

We used equilibrium and non-equilibrium atomistic simulations to probe the influence of anion chemistry on the true conductivity, dynamical correlations, and ion transport mechanisms in polymeric ionic liquids. An inverse correlation was found between anion self-diffusivities, ionic mobilities, and the anion size for spherical anions. While some larger asymmetric anions had higher diffusivities than smaller spherical anions, their diffusivities and mobilities did not exhibit a direct correlation to the anion volumes. Here, the conductivity and anion dynamical correlations also followed the same trends as displayed by the diffusivity and mobility of anions. All the systems we examined displayed positively correlated motion among anions, suggesting a contribution that enhances the conductivity beyond the ideal Nernst–Einstein value. Analysis of ion transport mechanisms demonstrated very similar hopping characteristics among the spherical anions despite differences in their sizes.

36 MATERIALS SCIENCE↗