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Results for “Dynamical cluster approximation”

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

Effect of Collective Dynamics and Anharmonicity on Entropy in Heterogenous Catalysis: Building the Case for Advanced Molecular Simulations

In this paper, we present a perspective on the computational determination of entropy and its effects and consequences on heterogeneous catalysis. Special attention is paid to the role of anharmonicity and the deviations from the standard harmonic oscillator approximations which can fail to provide a reliable assessment of entropy. To address these challenges, advanced methodologies are needed that can explicitly account for these thermodynamic drivers through the appropriate statistical sampling of reactive free energy surfaces. We discuss where anharmonicity should be expected, where it has been observed from a theoretical perspective, and the methods currently employed to address it. We concentrate on three types of systems where we have observed major, nonnegligible anharmonic effects: (1) supported nanoparticles, where the migration of metal atoms, complexes, and entire clusters exhibit anharmonic behavior in their dynamic motion; (2) porous solids where confinement effects distort potential energy surfaces and hinder molecular motions resulting in large entropic terms; and (3) solid/liquid interfaces, where interactions between solvent molecules and adsorbed species can result in large solvent organization free energy and unique reactivity.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
NASA NTRS1980

Time correlation functions in classical dense fluids

The velocity autocorrelation functions and memory functions of dense classical fluids may be directly obtained from the static radial distribution function g(r) in an approximate way. Following the Mori projection operator formalism, the memory functions may be related to the fluctuating force correlation. At low densities, these functions may be evaluated by following the trajectories of particle pairs in the interatomic potential. At higher densities, the force correlation functions can be evaluated approximately from particle pair trajectories via the potential of the mean force. The results for argon fluids at various densities and temperatures agree satisfactorily with the molecular dynamics and the Enskog values. The decrease of the diffusion coefficient with density is partly due to the nature of g(r) which reflects the stronger clustering of atoms at higher densities.

Tsang, T.↗
DOE OSTI2017

Dynamics of Shape-Persistent Giant Molecules: Zimm-like Melt, Elastic Plateau, and Cooperative Glass-like

Giant molecules are a new class of soft matter having threedimensional (3D) shapes and composed of chemically linked rigid molecular nanoparticles. Structurally, a 3D cluster of molecular nanoparticles can be one giant molecule or a few giant molecules associated together via specific interactions. The dynamics of clusters that are smaller than a critical diameter (~5 nm) presents a power law relaxation exponent of 0.7 at the high frequency region corresponding to segmental dynamics. Such scaling is similar to the result of the Zimm model although those clusters are neither chain-like nor in solution. Clusters that are larger than this critical diameter and formed by the association of giant molecules exhibit an elastic plateau due to caging of individual giant molecules. Herein, we hypothesize that clusters of such a large size cannot move as a whole, even above the glass transition temperature of the sample. They thus are “cooperative glass-like”. A structural cluster of giant molecules could be abstracted as a dynamical cluster consisting of unlinked but cooperatively mobile beads. As derived in the random first-order transition theory, the cluster loses its mobility and reaches the glassy state when the diameter of the cluster is 6 times larger than the bead diameter. In our cases, we estimate that the critical diameter for these clusters is also approximately 6 times the bead diameter based on the glassy shear modulus of giant molecules. Thus, shape-persistent giant molecules may serve as a bridge between polymers and colloids and a platform to mimic cooperative rearrangements.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
NASA NTRS1982

The cosmic distance scale - Methods for determining the distance to supernovae

It is established by an analysis of alternative methods for the determination of absolute distances to supernovae that there exists a kinematic method, superior to that of Baade (1926), which is illustrated for the case of the Type I supernova 1975a in NGC 2207. In addition, a dynamical method is developed which employs the recently-discovered analytic solutions for Type I supernovae. The requirement that the paradigm invoked in the present study be able to reproduce both fast and slow light curves has implied a dispersion in intrinsic brightness, whose size is approximately that observed in the Virgo and Coma clusters.

Arnett, W. D.↗
NASA NTRS1993

Nonlinear vortex trail dynamics. II - Analytic solutions

Spatially periodic large amplitude solutions of the von Karman model are obtained in the neighborhood of singularities. These singularities correspond to vortex clusters in the physical plane. The quasi-periodic and unbounded solutions found analytically confirm earlier numerical work and show qualitative agreement with experimental observations of large-scale phenomena of vortex trails. Separatrices or heteroclinic orbits were explicitly found for an integrable approximate equation, which indicate that the von Karman model itself supports chaotic solutions.

Lim, Chjan C.↗
DOE OSTI2016

Response of vegetation phenology to urbanization in the conterminous United States

The influence of urbanization on vegetation phenology is gaining considerable attention due to its implications for human health, cycling of carbon and other nutrients in Earth system. In this study, we examined the relationship between change in vegetation phenology and urban size, an indicator of urbanization, for the conterminous United States. We studied more than 4500 urban clusters of varying size to determine the impact of urbanization on plant phenology, with the aids of remotely sensed observations since 2003–2012. We found that phenology cycle (changes in vegetation greenness) in urban areas starts earlier (start of season, SOS) and ends later (end of season, EOS), resulting in a longer growing season length (GSL), when compared to the respective surrounding urban areas. The average difference of GSL between urban and rural areas over all vegetation types, considered in this study, is about 9 days.Also, the extended GSL in urban area is consistent among different climate zones in the United States, whereas their magnitudes are varying across regions. We found that a tenfold increase in urban size could result in an earlier SOS of about 1.3 days and a later EOS of around 2.4 days. As a result, the GSL could be extended by approximately 3.6 days with a range of 1.6–6.5 days for 25th ~ 75th quantiles, with a median value of about 2.1 days. For different vegetation types, the phenology response to urbanization, as defined by GSL, ranges from 1 to 4 days. In conclusion, the quantitative relationship between phenology and urbanization is of great use for developing improved models of vegetation phenology dynamics under future urbanization, and for developing change indicators to assess the impacts of urbanization on vegetation phenology.

54 ENVIRONMENTAL SCIENCES↗
NASA NTRS2004

The Interaction of Hot and Cold Gas in the Disk and Halo of Galaxies

Most of the thermal energy in the Galaxy and perhaps most of the baryons in the Universe are found in hot (log T approximately 5.5 - 7) gas. Hot gas is detected in the local interstellar medium, in supernova remnants (SNR), the Galactic halo, galaxy clusters and the intergalactic medium (IGM). In our own Galaxy, hot gas exists in large superbubbles up to several hundred pc in diameter that locally dominate the interstellar medium (ISM) and determine its thermal and dynamic evolution. While X-ray observations using ROSAT, Chandra and XMM have allowed us to make dramatic progress in mapping out the morphology of the hot gas and in understanding some of its spectral characteristics, there remain fundamental questions that are unanswered. Chief among these questions is the way that hot gas interacts with cooler phase gas and the effects these interactions have on hot gas energetics. The theoretical investigations we proposed in this grant aim to explore these interactions and to develop observational diagnostics that will allow us to gain much improved information on the evolution of hot gas in the disk and halo of galaxies. The first of the series of investigations that we proposed was a thorough exploration of turbulent mixing layers and cloud evaporation. We proposed to employ a multi-dimensional hydrodynamical code that includes non-equilibrium ionization (NEI), radiative cooling and thermal conduction. These models are to be applied to high velocity clouds in our galactic halo that are seen to have O VI by FUSE (Sembach et ai. 2000) and other clouds for which sufficient constraining observations exist.

Slavin, Jonathan↗
DOE OSTI2021

Spin–spin interactions in defects in solids from mixed all-electron and pseudopotential first-principles calculations

Abstract Understanding the quantum dynamics of spin defects and their coherence properties requires an accurate modeling of spin-spin interaction in solids and molecules, for example by using spin Hamiltonians with parameters obtained from first principles calculations. We present a real-space approach based on density functional theory for the calculation of spin-Hamiltonian parameters, where only selected atoms are treated at the all-electron level, while the rest of the system is described with the pseudopotential approximation. Our approach permits calculations for systems containing more than 1000 atoms, as demonstrated for defects in diamond and silicon carbide. We show that only a small number of atoms surrounding the defect needs to be treated at the all-electron level, in order to obtain an overall all-electron accuracy for hyperfine and zero-field splitting tensors. We also present results for coherence times, computed with the cluster correlation expansion method, highlighting the importance of accurate spin-Hamiltonian parameters for quantitative predictions of spin dynamics.

36 MATERIALS SCIENCE↗
NASA NTRS2015

Hubble Space Telescope Astrometry of the Procyon System

The nearby star Procyon is a visual binary containing the F5 IV-V subgiant Procyon A, orbited in a 40.84-year period by the faint DQZ white dwarf (WD) Procyon B. Using images obtained over two decades with the Hubble Space Telescope, and historical measurements back to the 19th century, we have determined precise orbital elements. Combined with measurements of the parallax and the motion of the A component, these elements yield dynamical masses of 1.478 plus or minus 0.012M and 0.592 plus or minus 0.006M for A and B, respectively. The mass of Procyon A agrees well with theoretical predictions based on asteroseismology and its temperature and luminosity. Use of a standard core-overshoot model agrees best for a surprisingly high amount of core overshoot. Under these modeling assumptions, Procyon A's age is approximately 2.7 Gyr. Procyon B's location in the H-R diagram is in excellent agreement with theoretical cooling tracks for WDs of its dynamical mass. Its position in the mass-radius plane is also consistent with theory, assuming a carbon-oxygen core and a helium-dominated atmosphere. Its progenitor's mass was 1.9-2.2M, depending on its amount of core overshoot. Several astrophysical puzzles remain. In the progenitor system, the stars at periastron were separated by only approximately AU, which might have led to tidal interactions and even mass transfer; yet there is no direct evidence that these have occurred. Moreover the orbital eccentricity has remained high (approximately 0.40). The mass of Procyon B is somewhat lower than anticipated from the initial-to-final-mass relation seen in open clusters. The presence of heavy elements in its atmosphere requires ongoing accretion, but the place of origin is uncertain.

PROCYON↗
NASA NTRS1978

Enriched gas in clusters and the dynamics of galaxies and clusters Implications for theories of galaxy formation

Recent observations of the rotation of elliptical galaxies and of X-ray clusters are cited in developing a simple model for the formation of elliptical and spiral galaxies; the model provides for continuous galaxy formation from redshift values of about 100 onwards. In particular, it is argued that a fundamental alteration in the manner in which cosmic material fragmented to form stellar objects took place at a redshift value of approximately five. This change of regime may be employed to explain the formation of Population I disks, the origin of hot intracluster gas, the galaxy luminosity function, and the mass-to-light ratio stratification of galaxies.

Binney, J.↗
NASA NTRS1994

Adiabatic invariants in stellar dynamics. 2: Gravitational shocking

A new theory of gravitational shocking based on time-dependent perturbation theory shows that the changes in energy and angular momentum due to a slowly varying disturbance are not exponentially small for stellar dynamical systems in general. It predicts significant shock heating by slowly varying perturbations previously thought to be negligible according to the adiabatic criterion. The theory extends the scenarios traditionally computed only with the impulse approximation and is applicable to a wide class of disturbances. The approach is applied specifically to the problem of disk shocking of star clusters.

Weinberg, Martin D.↗
NASA NTRS2012

Particle Filtering for Model-Based Anomaly Detection in Sensor Networks

A novel technique has been developed for anomaly detection of rocket engine test stand (RETS) data. The objective was to develop a system that postprocesses a csv file containing the sensor readings and activities (time-series) from a rocket engine test, and detects any anomalies that might have occurred during the test. The output consists of the names of the sensors that show anomalous behavior, and the start and end time of each anomaly. In order to reduce the involvement of domain experts significantly, several data-driven approaches have been proposed where models are automatically acquired from the data, thus bypassing the cost and effort of building system models. Many supervised learning methods can efficiently learn operational and fault models, given large amounts of both nominal and fault data. However, for domains such as RETS data, the amount of anomalous data that is actually available is relatively small, making most supervised learning methods rather ineffective, and in general met with limited success in anomaly detection. The fundamental problem with existing approaches is that they assume that the data are iid, i.e., independent and identically distributed, which is violated in typical RETS data. None of these techniques naturally exploit the temporal information inherent in time series data from the sensor networks. There are correlations among the sensor readings, not only at the same time, but also across time. However, these approaches have not explicitly identified and exploited such correlations. Given these limitations of model-free methods, there has been renewed interest in model-based methods, specifically graphical methods that explicitly reason temporally. The Gaussian Mixture Model (GMM) in a Linear Dynamic System approach assumes that the multi-dimensional test data is a mixture of multi-variate Gaussians, and fits a given number of Gaussian clusters with the help of the wellknown Expectation Maximization (EM) algorithm. The parameters thus learned are used for calculating the joint distribution of the observations. However, this GMM assumption is essentially an approximation and signals the potential viability of non-parametric density estimators. This is the key idea underlying the new approach.

Solano, Wanda↗
DOE OSTI2018

Atmospheric gas dynamics in the Perseus cluster observed with Hitomi*

Extending the earlier measurements reported in Hitomi collaboration (2016, Nature, 535, 117), we examine the atmospheric gas motions within the central 100 kpc of the Perseus cluster using observations obtained with the Hitomi satellite. After correcting for the point spread function of the telescope and using optically thin emission lines, we find that the line-of-sight velocity dispersion of the hot gas is remarkably low and mostly uniform. The velocity dispersion reaches maxima of approximately 200 km s -1 toward the central active galactic nucleus (AGN) and toward the AGN inflated north-western ‘ghost’ bubble. Elsewhere within the observed region, the velocity dispersion appears constant around 100 km s -1 . We also detect a velocity gradient with a 100 km s -1 amplitude across the cluster core, consistent with large-scale sloshing of the core gas. If the observed gas motions are isotropic, the kinetic pressure support is less than 10%of the thermal pressure support in the cluster core. The well-resolved optically thin emission lines have Gaussian shapes, indicating that the turbulent driving scale is likely below 100 kpc, which is consistent with the size of the AGN jet inflated bubbles. We also report the first measurement of the ion temperature in the intracluster medium, which we find to be consistent with the electron temperature. In addition, we present a new measurement of the redshift to the brightest cluster galaxy NGC 1275.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2025

Bridging reaction theory and nuclear structure in $π^±-$ 48 Ca scattering

Here, we extend the pion-nucleus multiple-scattering framework to include detailed second-order rescattering dynamics for nuclei with nonzero isospin. To account for intermediate charge-exchange and nucleon spin-flip effects, we develop a scattering potential that depends on the one- and two-body densities of the target nucleus. We compute one-body densities from coupled-cluster theory and two-body densities within the Hartree-Fock approximation. To estimate theoretical uncertainties, we employ modern nuclear Hamiltonians derived from chiral effective field theory. While the sensitivity to nuclear structure details is mild, second-order corrections are found to be sizable and essential for accurately reproducing differential cross sections measured in 𝜋 ± − 48 Ca elastic scattering within the Δ⁡(1232)-resonance region.

cluster models↗
DOE OSTI2021

Hierarchical excitations from correlated spin tetrahedra on the breathing pyrochlore lattice

The hierarchy of the coupling strengths in a physical system often engenders an effective model at low energies where the decoupled high-energy modes are integrated out. Here, using neutron scattering, we show that the spin excitations in the breathing pyrochlore lattice compound CuInCr 4 S 8 are hierarchical and can be approximated by an effective model of correlated tetrahedra at low energies. At higher energies, intratetrahedron excitations together with strong magnon-phonon couplings are observed, which suggests the possible role of the lattice degree of freedom in stabilizing the spin tetrahedra. Finally, our work illustrates the spin dynamics in CuInCr 4 S 8 and demonstrates a general effective-cluster approach to understand the dynamics on the breathing-type lattices.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2017

Electron interactions, spin-orbit coupling, and intersite correlations in pyrochlore iridates

We perform combined density functional and dynamical mean-field calculations to study the pyrochlore iridates Lu 2 Ir 2 O 7 , Y 2 Ir 2 O 7 and Eu 2 Ir 2 O 7 . Both single-site and cluster dynamical mean-field calculations are performed and spin-orbit coupling is included. Paramagnetic metallic phases, antiferromagnetic metallic phases with tilted Weyl cones and antiferromagnetic insulating phases are found. Here, the magnetic phases display all-in/all-out magnetic ordering, consistent with previous studies. Unusually for electronically three dimensional materials, the single-site dynamical mean-field approximation fails to reproduce qualitative material trends, predicting in particular that the paramagnetic phase properties of Y 2 Ir 2 O 7 and Eu 2 Ir 2 O 7 are almost identical, although in experiments the Y compound has a much higher resistance than the Eu compound. This qualitative failure is attributed to the importance of intersite magnetic correlations in the physics of these materials.

74 ATOMIC AND MOLECULAR PHYSICS↗
NASA NTRS1989

New computing systems and their impact on structural analysis and design

A review is given of the recent advances in computer technology that are likely to impact structural analysis and design. The computational needs for future structures technology are described. The characteristics of new and projected computing systems are summarized. Advances in programming environments, numerical algorithms, and computational strategies for new computing systems are reviewed, and a novel partitioning strategy is outlined for maximizing the degree of parallelism. The strategy is designed for computers with a shared memory and a small number of powerful processors (or a small number of clusters of medium-range processors). It is based on approximating the response of the structure by a combination of symmetric and antisymmetric response vectors, each obtained using a fraction of the degrees of freedom of the original finite element model. The strategy was implemented on the CRAY X-MP/4 and the Alliant FX/8 computers. For nonlinear dynamic problems on the CRAY X-MP with four CPUs, it resulted in an order of magnitude reduction in total analysis time, compared with the direct analysis on a single-CPU CRAY X-MP machine.

Noor, Ahmed K.↗
DOE OSTI2022

Insights into the origin of halo mass profiles from machine learning

ABSTRACT The mass distribution of dark matter haloes is the result of the hierarchical growth of initial density perturbations through mass accretion and mergers. We use an interpretable machine-learning framework to provide physical insights into the origin of the spherically-averaged mass profile of dark matter haloes. We train a gradient-boosted-trees algorithm to predict the final mass profiles of cluster-sized haloes, and measure the importance of the different inputs provided to the algorithm. We find two primary scales in the initial conditions (ICs) that impact the final mass profile: the density at approximately the scale of the haloes’ Lagrangian patch RL ($R\sim 0.7\, R_L$) and that in the large-scale environment (R ∼ 1.7 RL). The model also identifies three primary time-scales in the halo assembly history that affect the final profile: (i) the formation time of the virialized, collapsed material inside the halo, (ii) the dynamical time, which captures the dynamically unrelaxed, infalling component of the halo over its first orbit, (iii) a third, most recent time-scale, which captures the impact on the outer profile of recent massive merger events. While the inner profile retains memory of the ICs, this information alone is insufficient to yield accurate predictions for the outer profile. As we add information about the haloes’ mass accretion history, we find a significant improvement in the predicted profiles at all radii. Our machine-learning framework provides novel insights into the role of the ICs and the mass assembly history in determining the final mass profile of cluster-sized haloes.

79 ASTRONOMY AND ASTROPHYSICS↗