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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 163 records · Page 9
All sourcesNASA NTRSDOE OSTI
DOE OSTI2024

Optical Photometric Indicators of Galaxy Cluster Relaxation

Abstract The most dynamically relaxed clusters of galaxies play a special role in cosmological studies as well as astrophysical studies of the intracluster medium (ICM) and active galactic nucleus feedback. While high-spatial-resolution imaging of the morphology of the ICM has long been the gold standard for establishing a cluster’s dynamical state, such data are not available from current or planned surveys, and thus require separate, pointed follow-up observations. With optical and/or near-IR photometric imaging, and red-sequence cluster finding results from those data, expected to be ubiquitously available for clusters discovered in upcoming optical and millimeter-wavelength surveys, it is worth asking how effectively photometric data alone can identify relaxed cluster candidates, before investing in, e.g., high-resolution X-ray observations. Here we assess the ability of several simple photometric measurements, based on the redMaPPer cluster finder run on Sloan Digital Sky Survey data, to reproduce X-ray classifications of dynamical state for an X-ray selected sample of massive clusters. We find that two simple metrics contrasting the bright central galaxy (BCG) to other cluster members can identify a complete sample of relaxed clusters with a purity of ∼40% in our data set. Including minimal ICM information in the form of a center position increases the purity to ∼60%. However, all three metrics depend critically on correctly identifying the BCG, which is presently a challenge for optical red-sequence cluster finders.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2023

Molecular Insight into the Effects of Clustering on the Dynamics of Ionomers in Solutions

Ionizable groups tethered to polymers enable their many current and potential applications. However, these functionalities drive the formation of physical networks through clustering of the ionic groups, resulting in constrained dynamics of the macromolecules. Understanding the molecular origin of this hindrance remains a critical fundamental question, whose solution will directly impact the processing of ionizable polymers from molecules to viable materials. Here, in this work, using quasielastic neutron scattering accompanied by molecular dynamics simulations, segmental dynamics of slightly sulfonated polystyrene is studied in solutions as the cohesion of the ionic assemblies is tuned. We find that in cyclohexane the ionic assemblies act as centers of confinement, affecting dynamics both on macroscopic lengths and in the vicinity of the ionic assemblies. Addition of a small amount of ethanol affects the packing of the ionizable groups within the assemblies, which in turn enhances the chain dynamics.

36 MATERIALS SCIENCE↗
DOE OSTI2024

Coupled Cluster Theory for Nonadiabatic Dynamics: Nuclear Gradients and Nonadiabatic Couplings in Similarity Constrained Coupled Cluster Theory

Coupled cluster theory is one of the most accurate electronic structure methods for predicting ground and excited state chemistry. However, the presence of numerical artifacts at electronic degeneracies, such as complex energies, has made it difficult to apply the method in nonadiabatic dynamics simulations. While it has already been shown that such numerical artifacts can be fully removed by using similarity constrained coupled cluster (SCC) theory [J. Phys. Chem. Lett. 2017, 8(19), 4801–4807], simulating dynamics requires efficient implementations of gradients and nonadiabatic couplings. Here, we present an implementation of nuclear gradients and nonadiabatic derivative couplings at the similarity constrained coupled cluster singles and doubles (SCCSD) level of theory, thereby making possible nonadiabatic dynamics simulations using a coupled cluster theory that provides a correct description of conical intersections between excited states. We present a few numerical examples that show good agreement with literature values and discuss some limitations of the method.

38 RADIATION CHEMISTRY, RADIOCHEMISTRY, AND NUCLEA↗
DOE OSTI2023

The Concentration–Mass relation of massive, dynamically relaxed galaxy clusters: agreement between observations and ΛCDM simulations

ABSTRACT The relationship linking a galaxy cluster’s total mass with the concentration of its mass profile and its redshift is a fundamental prediction of the Cold Dark Matter (CDM) paradigm of cosmic structure formation. However, confronting those predictions with observations is complicated by the fact that simulated clusters are not representative of observed samples where detailed mass profile constraints are possible. In this work, we calculate the symmetry-peakiness-alignment (SPA) morphology metrics for maps of X-ray emissivity from the three hundred project hydrodynamical simulations of galaxy clusters at four redshifts, and thereby select a sample of morphologically relaxed, simulated clusters, using observational criteria. These clusters have on average earlier formation times than the full sample, confirming that they are both morphologically and dynamically more relaxed than typical. We constrain the concentration–mass–redshift relation of both the relaxed and complete sample of simulated clusters, assuming power-law dependences on mass (κm) and 1 + z (κζ), finding κm = −0.12 ± 0.07 and κζ = −0.27 ± 0.19 for the relaxed subsample. From an equivalently selected sample of massive, relaxed clusters observed with Chandra, we find κm = −0.12 ± 0.08 and κζ = −0.48 ± 0.19, in good agreement with the simulation predictions. The simulated and observed samples also agree well on the average concentration at a pivot mass and redshift providing further validation of the ΛCDM paradigm in the properties of the largest gravitationally collapsed structures observed. This also represents the first clear detection of decreasing concentration with redshift, a longstanding prediction of simulations in data.

79 ASTRONOMY AND ASTROPHYSICS↗
NASA NTRS1993

Infrared laser spectroscopy of jet-cooled carbon clusters - The bending dynamics of linear C9

We report improved measurements for the nu6 antisymmetric stretch fundamental and observation of the (nu6 + nu15) - nu15 and (nu6 + 2nu15) - 2nu15 hot bands of the linear C9 carbon cluster by direct absorption diode laser spectroscopy of a supersonic carbon cluster beam. Analysis of these bands characterizes C9 as a semirigid molecule with a bending potential similar to that of C5 and further evidences the alternation in degree of rigidity of linear carbon clusters with the g-u symmetry of the HOMO.

Van Orden, A.↗
DOE OSTI2021

Origin, nature, and the dynamic behavior of nanoscale vacancy clusters in Ni-rich layered oxide cathodes

Oxygen and transition metal (TM) vacancies in transition metal oxides (TMOs) play an important role in materials functionalities. For TMO cathodes of Li-ion batteries, vacancies can be introduced, either deliberately or inevitably, during materials synthesis or upon electrochemical cycling. Effects of vacancies on the electrochemical properties of cathodes critically depend on the dynamic characteristics of vacancies during the battery cycling. However, a fundamental understanding of such characteristics in the layer structured cathode remains elusive. Here, using scanning transmission electron microscopy (STEM), we reveal a cycling-induced aggregation behavior of oxygen and TM vacancies in a Ni-rich layer structured cathode of secondary particles. We discover that during the initial charging, vacancies aggregate to form visible vacancy-rich nanoregions (vacancy clusters) firstly at the outer layer of the secondary particle, and then the vacancy-cluster populated region extends to the inner part of particle upon fully charged. The spatial distinction of preferential nucleation of vacancy clusters at the outer layer indicates that the vacancy migration and clustering is associated with Li migration flux, which is larger at the outer layer, as all the Li from the inner part has to go through the outer layer. With extended cycling (> 50), these vacancy clusters become immobilized. We further reveal that the generation of these vacancy clusters is correlated to the material-synthesis conditions. Our findings solve a long-standing puzzle on the origin, nature, and behavior of the commonly visible vacancy clusters in the NMC cathode, providing insights on correlation between properties and dynamic behaviors of atomic-scale defects in layered oxide cathodes.

Li-ion batteries, layered oxide cathodes, NMC, cat↗
DOE OSTI2025

Highly Active Hydrogen Evolution Reaction (HER) Catalysts Formed by Energetic Pt n Cluster Deposition: Deposition Dynamics and the HER Mechanism

Mass-selected Pt n + (n ≤ 7) were deposited at variable energies on highly oriented pyrolytic graphite (HOPG), creating highly active hydrogen evolution reaction (HER) electrocatalysts. HER mass activities were ~2 to >10 times higher than those for the surface atoms in bulk Pt and for Pt n deposited on several other supports. Thus, high activity reflects the Pt-C structures formed by energetic Pt n -HOPG impacts, in addition to high Pt surface availability. The Pt n /HOPG electrodes were probed by X-ray photoelectron spectroscopy, low energy ion scattering, and electron microscopy. Born-Oppenheimer molecular dynamics (BOMD) was used to simulate Pt n - HOPG impacts, revealing the types of structures formed at different energies, then DFT was used to probe their most important HER pathways. For low deposition energies, the Pt n deposit onto the HOPG surface with sub-unit sticking probability, aggregating at defects. With increasing deposition energy, the sticking probability initially decreases, then rises to unity as subplantation and defect creation allow formation of strongly bonded platinum-carbon structures. Barriers for HER on these structures were found to be low and weakly dependent on Pt n size, consistent with experiment. The activities were highest for small covalently-bonded Pt-C structures created at high deposition energies. The larger aggregated structures formed at low energies were less active, but still substantially better than the bulk Pt surface monolayer. The catalysts were stable in repeated potential cycling at reducing potentials, but electrodes containing subplanted Pt became more active when scanned to oxidizing potentials, due to emergence of subplanted Pt onto the surface.

08 HYDROGEN↗
NASA NTRS1992

The mass and dynamics of cD clusters with cooling flows. 1: ROSAT observations of A 496

As a part of a program to determine the mass distribution of cD galaxy clusters with cooling flows, we obtained a ROSAT image of the cluster A 496. The image reveals sharply peaked emission centered on the cD galaxy. Both the peaked cooling flow emission and the more extended emission filling the cluster are centered on the cD galaxy to within 15 sec. The surface brightness profile is consistent with previous Einstein HRI observations. We measure spatially resolved spectra for the x-ray emission, and find a significant decline in temperature in the innermost 2 to 4 min. We also find a gradient in absorption due to cold neutral gas, with excess absorption, however, is far below previously reported values. We caution that this is a progress report, and that our results are preliminary.

Kriss, Gerard A.↗
NASA NTRS1994

The mass and dynamics of cD clusters with cooling flows. 1: ROSAT observations of A 496

As part of a program to determine the mass distribution of cD galaxy clusters with cooling flows, we obtained a ROSAT image of the cluster A 496. The image reveals sharply peaked emission centered on the cD galaxy. Both the peaked cooling flow emission and the more extended emission filling the cluster are centered on the cD galaxy to within 15 sec . The surface brightness profile is consistent with previous Einstein observations. We measure spatially resolved spectra for the X-ray emission, and find a significant decline in temperature in the innermost 2 min to 4 min. We also find a gradient in absorption due to cold neutral gas, with an excess above the neutral hydrogen column due to our own galaxy in the inner 4 min. The excess absorption, however, is far below previously reported values. The surface brightness profile and the spatially resolved temperature profile are indicative of a cooling flow in the cluster. Cooling flow models fit to the X-ray spectra in the innermost 2 min yield a mass flow rate of 59 solar mass yr(exp -1). The spatially resolved temperature and surface brightness profiles are used to derive the mass distribution of the cluster both in the hot, X-ray emitting plasma and in the unseen dark matter that binds the cluster. To a radius of 1.0 Mpc we find a total cluster mass of 3.44 x 10(exp 14) solar mass ; the X-ray emitting gas mass of 0.75 x 10(exp 14) solar mass to this radius comprises 16 percent of the total cluster mass.

Kriss, Gerard A.↗
DOE OSTI2022

Single- and two-particle finite size effects in interacting lattice systems

Simulations of extended quantum systems are typically performed by extrapolating results of a sequence of finite-system-size simulations to the thermodynamic limit. In the quantum Monte Carlo community, twist-averaging was pioneered as an efficient strategy to eliminate one-body finite size effects. In the dynamical mean field community, cluster generalizations of the dynamical mean field theory were formulated to study systems with nonlocal correlations. In this work, we put the twist-averaging and the dynamical cluster approximation variant of the dynamical mean field theory onto equal footing, discuss commonalities and differences, and compare results from both techniques to the standard periodic boundary technique. At the example of Hubbard-type models with local, short-range and Yukawa-like longer range interactions we show that all methods converge to the same limit, but that the convergence speed differs in practice. We show that embedding theories are an effective tool for managing both one-body and two-body finite size effects, in particular if interactions are averaged over twist angles.

36 MATERIALS SCIENCE↗
NASA NTRS2015

Pendulum Motion in Main Parachute Clusters

The coupled dynamics of a cluster of parachutes to a payload are notoriously difficult to predict. Often the payload is designed to be insensitive to the range of attitude and rates that might occur, but spacecraft generally do not have the mass and volume budgeted for this robust of a design. The National Aeronautics and Space Administration (NASA) Orion Capsule Parachute Assembly System (CPAS) implements a cluster of three mains for landing. During testing of the Engineering Development Unit (EDU) design, it was discovered that with a cluster of two mains (a fault tolerance required for human rating) the capsule coupled to the parachute cluster could get into a limit cycle pendulum motion which would exceed the spacecraft landing capability. This pendulum phenomenon could not be predicted with the existing models and simulations. A three phased effort has been undertaken to understand the consequence of the pendulum motion observed, and explore potential design changes that would mitigate this phenomenon. This paper will review the early analysis that was performed of the pendulum motion observed during EDU testing, summarize the analysis ongoing to understand the root cause of the pendulum phenomenon, and discuss the modeling and testing that is being pursued to identify design changes that would mitigate the risk.

Ray, Eric S.↗
NASA NTRS1993

Can cluster environment modify the dynamical evolution of spiral galaxies?

Over the past decade many effects of the cluster environment on member galaxies have been established. These effects are manifest in the amount and distribution of gas in cluster spirals, the luminosity and light distributions within galaxies, and the segregation of morphological types. All these effects could indicate a specific dynamical evolution for galaxies in clusters. Nevertheless, a more direct evidence, such as a different mass distribution for spiral galaxies in clusters and in the field, is not yet clearly established. Indeed, Rubin, Whitmore, and Ford (1988) and Whitmore, Forbes, and Rubin (1988) (referred to as RWF) presented evidence that inner cluster spirals have falling rotation curves, unlike those of outer cluster spirals or the great majority of field spirals. If falling rotation curves exist in centers of clusters, as argued by RWF, it would suggest that dark matter halos were absent from cluster spirals, either because the halos had become stripped by interactions with other galaxies or with an intracluster medium, or because the halos had never formed in the first place. Even if they didn't disagree with RWF, other researchers pointed out that the behaviour of the slope of the rotation curves of spiral galaxies (in Virgo) is not so clear. Amram, using a different sample of spiral galaxies in clusters, found only 10% of declining rotation curves (2 declining vs 17 flat or rising) in opposition to RWF who find about 40% of declining rotation curves in their sample (6 declining vs 10 flat or rising), we will hereafter briefly discuss the Amram data paper and compare it to the results of RWF. We have measured the rotation curves for a sample of 21 spiral galaxies in 5 nearby clusters. These rotation curves have been constructed from detailed two-dimensional maps of each galaxy's velocity field as traced by emission from the Ha line. This complete mapping, combined with the sensitivity of our CFHT 3.60 m. + Perot-Fabry + CCD observations, allows the construction of high-quality rotation curves. Details concerning the acquisition and reduction procedures of the data are given in Amram. We present and discuss our preliminary analysis and compare them with RWF's results.

Amram, P.↗
NASA NTRS1988

Modified Newtonian dynamics and the Coma cluster

The consistency of Milgrom's theory of modified Newtonian dynamics is checked against optical and X-ray data for the Coma cluster of galaxies. It is found that viable models for the cluster containing no dark matter can be constructed. They require an extensive gaseous atmosphere through which galaxies move on near-radial orbits. The gas temperature is predicted to have a shallow minimum near the cluster center; this structure may conflict with the best X-ray spectra of the cluster.

The, Lih Sin↗