Engineering Papers⌕ Search

SEARCH · Engineering Papers

Results for “correlation”

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.

Quote a phrase for an exact phrase match. Source license links do not imply unrestricted reuse.

At least 55 records · Page 3
All sourcesNASA NTRSDOE OSTI
DOE OSTI2016

A minimalistic approach to static and dynamic electron correlations: Amending generalized valence bond method with extended random phase approximation correlation correction

A perfect-pairing generalized valence bond (GVB) approximation is known to be one of the simplest approximations, which allows one to capture the essence of static correlation in molecular systems. In spite of its attractive feature of being relatively computationally efficient, this approximation misses a large portion of dynamic correlation and does not offer sufficient accuracy to be generally useful for studying electronic structure of molecules. We propose to correct the GVB model and alleviate some of its deficiencies by amending it with the correlation energy correction derived from the recently formulated extended random phase approximation (ERPA). On the examples of systems of diverse electronic structures, we show that the resulting ERPA-GVB method greatly improves upon the GVB model. ERPA-GVB recovers most of the electron correlation and it yields energy barrier heights of excellent accuracy. Thanks to a balanced treatment of static and dynamic correlation, ERPA-GVB stays reliable when one moves from systems dominated by dynamic electron correlation to those for which the static correlation comes into play.

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

Building and testing correlations for the estimation of one‐electron reduction potentials of a diverse set of organic molecules

We describe and evaluate a method for computationally predicting reduction potentials of a diverse group of organic molecules by linearly correlating calculated lowest unoccupied molecular orbital energies with ground state reduction potentials measured in acetonitrile. The approach is shown to provide a unique combination of extreme computational simplicity and excellent accuracy across a diverse range of organic structures and a wide window of reduction potentials. A disparate set of molecules (74 compounds belonging to six distinct structural families, comprised of molecules containing C, H, N, O, F, Cl, and Br, with functional groups including esters, ketones, halides, nitriles, quinones, alkenes, arenes, heteroarenes, and pyridinium and higher benzologs, all containing conjugated pi systems, spanning a 3.5‐V range of reduction potentials) was used to build the correlations. This methodology was found to be computationally inexpensive compared with other approaches and to permit the useful prediction of reduction potentials of additional molecules of diverse structural types not included in the families used to determine the correlation parameters. The effects of varying the basis set used in the B3LYP electronic structure calculations and including solvent (compared with calculations in gas phase) were also examined. It was found that the inclusion of a continuum solvent model in the calculations was required for accurate results, particularly when including cationic species in the correlations (although when only neutral molecules were examined, reasonable results could even be obtained in vacuo ). Several of the best correlations were used to predict the reduction potentials of seven much larger and structurally diverse chromophores that were not included in the correlation data set. Strong correlations ( r 2 values > 0.99) with very good predictive abilities (root mean square deviation < 60 mV) were found. This extremely simple and computationally efficient entirely closed‐shell methodology is proven robust and useful for the design of new molecules capable of participating in redox processes, including electron transfer reactions. Copyright © 2015 John Wiley & Sons, Ltd.

Méndez‐Hernández, Dalvin D.↗
DOE OSTI2014

Measurement of event-plane correlations in s NN = 2.76 TeV lead-lead collisions with the ATLAS detector

A measurement of event-plane correlations involving two or three event planes of different order is presented as a function of centrality for 7 μb -1 Pb+Pb collision data at s NN = 2.76 TeV, recorded by the ATLAS experiment at the Large Hadron Collider. Fourteen correlators are measured using a standard event-plane method and a scalar-product method, and the latter method is found to give a systematically larger correlation signal. Several different trends in the centrality dependence of these correlators are observed. These trends are not reproduced by predictions based on the Glauber model, which includes only the correlations from the collision geometry in the initial state. Calculations that include the final-state collective dynamics are able to describe qualitatively, and in some cases also quantitatively, the centrality dependence of the measured correlators. These observations suggest that both the fluctuations in the initial geometry and the nonlinear mixing between different harmonics in the final state are important for creating these correlations in momentum space.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2015

An Implicit Correlation Method for Cross-Correlation Sampling, with MCNPX-PoliMi Validation

Monte Carlo particle transport codes used to model detector response are traditionally run in analog mode. However, analog simulations of cross-correlation measurements are extremely time-consuming because the probability of coincident detection is small, approximately equal to the product of the probabilities of a single detection in each detector. The new “implicit correlation” method described here increases the number of correlated event scores, thereby reducing variance and required computation times. The cost of the implicit correlation method is comparable to the cost of simulating single-event detection for the lowest absolute detector efficiency in the problem. The new method is especially useful in the nuclear nonproliferation and safeguards fields for simulating correlation measurements of shielded special nuclear material. The new method was implemented in MCNPX-PoliMi for neutron-neutron cross-correlations with a Cf-252 spontaneous fission source measured by 14 detectors at various angles. The method demonstrated good agreement with analog simulation and reference measurement results. Small differences between nonanalog and analog cross-correlation distributions are attributed to discretization errors that are often not present in practical applications. Improvement in the figure of merit was greater than a factor of 100 in all tested cases.

Marcath, Matthew J.↗
DOE OSTI2014

Generation and focusing of electron beams with initial transverse-longitudinal correlation

In charged particle beams, one of the roles played by space charge is to couple the transverse and longitudinal dynamics of the beam. This can lead to very complex phenomena which are generally studied using computer simulations. However, in some cases models based on phenomenological or analytic approximations can provide valuable insight into the system behavior. In this paper, we employ such approximations to investigate the conditions under which all the slices of a space charge dominated electron beam with slowly varying current could be focused to a waist with the same radius and at the same location, independent of slice current, and show that this can be accomplished approximately if the initial transverse-longitudinal correlation introduced onto the beam by the electron gun is chosen to compensate for the transverse-longitudinal correlation introduced onto the beam in the drift section. The validity of our approximations is assessed by use of progressively more realistic calculations. We also consider several design elements of electron guns that affect the initial correlations in the beams they generate.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2016

Axion inflation with cross-correlated axion isocurvature perturbations

We study the inflation scenarios, in the framework of superstring theory, where the inflaton is an axion producing the adiabatic curvature perturbations while there exists another light axion producing the isocurvature perturbations. We discuss how the non-trivial couplings among string axions can generically arise, and calculate the consequent cross-correlations between the adiabatic and isocurvature modes through concrete examples. Based on the Planck analysis on the generally correlated isocurvature perturbations, we show that there is a preference for the existence of the correlated isocurvature modes for the axion monodromy inflation while the natural inflation disfavors such isocurvature modes.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2016

Quantifying local exciton, charge resonance, and multiexciton character in correlated wave functions of multichromophoric systems

A new method for quantifying the contributions of local excitation, charge resonance, and multiexciton configurations in correlated wave functions of multichromophoric systems is presented. The approach relies on fragment-localized orbitals and employs spin correlators. Its utility is illustrated by calculations on model clusters of hydrogen, ethylene, and tetracene molecules using adiabatic restricted-active-space configuration interaction wave functions. In addition to the wave function analysis, this approach provides a basis for a simple state-specific energy correction accounting for insufficient description of electron correlation. The decomposition scheme also allows one to compute energies of the diabatic states of the local excitonic, charge-resonance, and multi-excitonic character. The new method provides insight into electronic structure of multichromophoric systems and delivers valuable reference data for validating excitonic models.

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

Two-particle correlation function and dihadron correlation approach

It is shown that, in the case of asymmetric nuclear interactions, the application of the traditional dihadron correlation approach to determining a two-particle correlation function C may lead to a form distorted in relation to the canonical pair correlation function {sub C}{sup 2}. This result was obtained both by means of exact analytic calculations of correlation functions within a simple string model for proton–nucleus and deuteron–nucleus collisions and by means of Monte Carlo simulations based on employing the HIJING event generator. It is also shown that the method based on studying multiplicity correlations in two narrow observation windows separated in rapidity makes it possible to determine correctly the canonical pair correlation function C{sub 2} for all cases, including the case where the rapidity distribution of product particles is not uniform.

74 ATOMIC AND MOLECULAR PHYSICS↗
DOE OSTI2017

CROSS-CORRELATING THE γ -RAY SKY WITH CATALOGS OF GALAXY CLUSTERS

In this article, we report the detection of a cross-correlation signal between Fermi Large Area Telescope diffuse γ-ray maps and catalogs of clusters. In our analysis, we considered three different catalogs: WHL12, redMaPPer, and PlanckSZ. They all show a positive correlation with different amplitudes, related to the average mass of the objects in each catalog, which also sets the catalog bias. The signal detection is confirmed by the results of a stacking analysis. The cross-correlation signal extends to rather large angular scales, around 1°, that correspond, at the typical redshift of the clusters in these catalogs, to a few to tens of megaparsecs, i.e., the typical scale-length of the large-scale structures in the universe. Most likely this signal is contributed by the cumulative emission from active galactic nuclei (AGNs) associated with the filamentary structures that converge toward the high peaks of the matter density field in which galaxy clusters reside. In addition, our analysis reveals the presence of a second component, more compact in size and compatible with a point-like emission from within individual clusters. At present, we cannot distinguish between the two most likely interpretations for such a signal, i.e., whether it is produced by AGNs inside clusters or if it is a diffuse γ-ray emission from the intracluster medium. Lastly, we argue that this latter, intriguing, hypothesis might be tested by applying this technique to a low-redshift large-mass cluster sample.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2016

Correlated structural and electronic phase transformations in transition metal chalcogenide under high pressure

Here, we report comprehensive studies on the high-pressure structural and electrical transport properties of the layered transition metal chalcogenide (Cr{sub 2}S{sub 3}) up to 36.3 GPa. A structural phase transition was observed in the rhombohedral Cr{sub 2}S{sub 3} near 16.5 GPa by the synchrotron angle dispersive X-ray diffraction measurement using a diamond anvil cell. Through in situ resistance measurement, the electric resistance value was detected to decrease by an order of three over the pressure range of 7–15 GPa coincided with the structural phase transition. Measurements on the temperature dependence of resistivity indicate that it is a semiconductor-to-metal transition in nature. The results were also confirmed by the electronic energy band calculations. Above results may shed a light on optimizing the performance of Cr{sub 2}S{sub 3} based applications under extreme conditions.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2019

Correlation between Epitaxial Strain and Magnetic Properties in La0.7Sr0.3CoO3/La0.7Sr0.3MnO3 bilayers

Magnetic properties arising at interfaces of perovskite oxides such as La0.7Sr0.3MnO3 (LSMO) and La0.7Sr0.3CoO3 (LSCO) depend sensitively on the fine details of their structural properties. In this work, we use high-resolution transmission electron microscopy and spectroscopy to examine the structural and electronic phenomena at the interfaces in two LSMO/LSCO bilayers with reversed growth order. Two different strain mechanisms are at work in these films; compressive or tensile epitaxial strain, and distortion of the octahedral tilt pattern to maintain the network of corner-sharing octahedra. While the epitaxial strain is constant, regardless of growth order, the modification of the octahedral tilt pattern depends on whether the film is grown directly on the substrate, or as the second sublayer. As a consequence, exchange spring behavior is observed only when the LSCO sublayer is grown first. The different mechanisms of strain accommodation within the oxygen octahedra network in each material prove to be of critical importance in determining the interfacial structure and thus magnetic and electronic properties of the bilayers.

perovskites, interfaces, microscopy, magnetism↗
DOE OSTI2017

Quantification of marine aerosol subgrid variability and its correlation with clouds based on high‐resolution regional modeling

Abstract One limitation of most global climate models (GCMs) is that with the horizontal resolutions they typically employ, they cannot resolve the subgrid variability (SGV) of clouds and aerosols, adding extra uncertainties to the aerosol radiative forcing estimation. To inform the development of an aerosol subgrid variability parameterization, here we analyze the aerosol SGV over the southern Pacific Ocean simulated by the high‐resolution Weather Research and Forecasting model coupled to Chemistry. We find that within a typical GCM grid, the aerosol mass subgrid standard deviation is 15% of the grid‐box mean mass near the surface on a 1 month mean basis. The fraction can increase to 50% in the free troposphere. The relationships between the sea‐salt mass concentration, meteorological variables, and sea‐salt emission rate are investigated in both the clear and cloudy portion. Under clear‐sky conditions, marine aerosol subgrid standard deviation is highly correlated with the standard deviations of vertical velocity, cloud water mixing ratio, and sea‐salt emission rates near the surface. It is also strongly connected to the grid box mean aerosol in the free troposphere (between 2 km and 4 km). In the cloudy area, interstitial sea‐salt aerosol mass concentrations are smaller, but higher correlation is found between the subgrid standard deviations of aerosol mass and vertical velocity. Additionally, we find that decreasing the model grid resolution can reduce the marine aerosol SGV but strengthen the correlations between the aerosol SGV and the total water mixing ratio (sum of water vapor, cloud liquid, and cloud ice mixing ratios).

Lin, Guangxing↗
DOE OSTI2018

Equatorial coordination of uranyl: Correlating ligand charge donation with the O yl -U-O yl asymmetric stretch frequency

In uranyl coordination complexes, UO 2 (L) n 2+ , uranium in the formally dipositive [O=U=O] 2+ moiety is coordinated by n neutral organic electron donor ligands, L. The extent of ligand electron donation, which results in partial reduction of uranyl and weakening of the U=O bonds, is revealed by the magnitude of the red-shift of the uranyl asymmetric stretch frequency, ν 3 . This phenomenon appears in gas-phase complexes in which uranyl is coordinated by electron donor ligands: the ν 3 red-shift increases as the number of ligands and their proton affinity (PA) increases. Because PA is a measure of the enthalpy change associated with a proton-ligand interaction, which is much stronger and of a different nature than metal ion-ligand bonding, it is not necessarily expected that ligand PAs should reliably predict uranyl-ligand bonding and the resulting ν 3 red-shift. In this study, ν 3 was measured for uranyl coordinated by ligands with a relatively broad range of PAs, revealing a surprisingly good correlation between PA and ν 3 frequency. From computed ν 3 frequencies for bare UO 2 cations and neutrals, it is inferred that the effective charge of uranyl in UO 2 (L) n 2+ complexes can be reduced to near zero upon ligation by sufficiently strong charge-donor ligands. The basis for the correlation between ν 3 and ligand PAs, as well as limitations and deviations from it, are considered. It is demonstrated that the correlation evidently extends to a ligand that exhibits polydentate metal ion coordination.

Gibson, John K.↗
DOE OSTI2020

Nanometer-Scale Correlations in Aqueous Salt Solutions

The intermediate-range (1–4 nm) correlation of cations, an- ions, and water in aqueous alkaline earth salt solutions is measured using synchrotron X-ray diffraction. We differentiate from the entire solution structure factor, S(Q), a separate region at low Q (<1 °A-1) containing local diffraction maxima (pre-peaks) that indicate nanometer-scale oscillatory behavior. These features are quantitatively reproduced with classical molecular dynamics simulations. At high concentrations, the pre-peaks emerge from correlations arising from existence of small quasi close-packed lattice- like structures comprised of cation hydration spheres. We also analyze the concentration dependence of the pre-peak and discuss the overall results in light of the rich literature dealing with intermediate-range correlations underlying universal phenomena in concentrated electrolytes. The authors were supported by the U.S. Department of Energy, Office of Science, Office of Basic Energy Sciences, Division of Chemical Sciences, Geosciences and Biosciences. Pacific Northwest National Laboratory (PNNL) is operated by Battelle for the U.S. Department of Energy under Contract No. DE-AC05-76RL01830. Computing resources were generously allocated by PNNL's Institutional Computing program. DOE Contract No. DEAC02- 06CH11357 supports operation of the Advanced Photon Source at Argonne National Laboratory.

Chemical physics, nucleation, Madelung potential↗