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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 109 records · Page 6
All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Determinants for proton location and electron coupled proton transfer in hydrogen bonded pentafluorophenol-anion clusters

This work aims to reveal the determinant factors for proton locations and electron coupled proton transfer (ECPT) in biologically relevant hydrogen bonded systems. Pentafluorophenol-anion clusters [C6F5O-•H+•A-]- are chosen to model active sites of biological functions, with the anion A- being systematically varied to ensure the proton affinities (PAs) of the anions well cover the referenced PA of C6F5O- from being appreciably smaller, similar, and to significantly larger. Negative ion photoelectron spectroscopy of these clusters provides spectroscopic evidence showing that proton location in the anionic state is largely following the PA prediction, while ECPT is observed only for the clusters with the anion possessing the electron binding energy (EBE) significantly larger than that of the referenced C6F5O-. Theoretical calculations suggest these clusters are stabilized by forming single strong hydrogen bond between donor and acceptor, and the associated charge and MO analyses fully support the experimental observations. The current holistic cluster model study indicates that PA is the right determinant that can be used to predict the proton location and describe hydrogen bonding structures, while both PA and EBE of anionic groups play important roles in facilitating ECPT process. This work was supported by U.S. Department of Energy (DOE), Office of Basic Energy Sciences, Division of Chemical Science, Geosciences, and Biosciences (X.-B.W.), and performed using EMSL, a national scientific user facility sponsored by DOE’s Office of Biological and Environmental Research and located at Pacific Northwest National Laboratory, which is operated by Battelle Memorial Institute for the DOE. Part of this work was supported by the National Natural Science Foundation of China (No-11604046 for JZ; No. 11727810 for ZRS), as well as “Chenguang Program” by Shanghai Education Development Foundation, Shanghai Municipal Education Commission (No. 16CG38) and Natural Science Foundation of Shanghai (No. 16ZR1448100) (JZ).

Zhang, Jian↗
DOE OSTI2021

Constraints on f ( R ) and normal-branch Dvali-Gabadadze-Porrati modified gravity model parameters with cluster abundances and galaxy clustering

In this report we present forecasted cosmological constraints from combined measurements of galaxy cluster abundances from the Simons Observatory and galaxy clustering from a DESI-like experiment on two well-studied modified gravity models, the chameleon-screened Hu-Sawicki f(R) model and the nDGP braneworld Vainshtein model. A Fisher analysis is conducted using σ 8 constraints derived from thermal Sunyaev-Zel’dovich (tSZ) selected galaxy clusters as well as linear and quasilinear redshift-space 2-point galaxy correlation functions. We find that the cluster abundances drive the constraints on the nDGP model while f(R) constraints are led by galaxy clustering. The two tracers of the cosmological gravitational field are found to be complementary, and their combination significantly improves constraints on the f(R) in particular in comparison to each individual tracer alone. For a model of f(R) with a general relativity (GR) fiducial case (f R0 = 0), we find a 2-σ upper limit of f R0 ≤ 5.68 x10 -7 . For the well-studied log-based fiducial parameter value in f(R), log 10 (f R0 ) = -5, paired with the parameter value n = 1, we find combined 1-σ constraints of σ(log 10 (f R0 )) = 0.12 and σ(n) = 0.36. For the nDGP model with fiducial n nDGP = 1 we find σ( n nDGP ) = 0.087. Our results present the exciting potential to utilize upcoming galaxy and CMB survey data available in the near future to discern and/or constrain cosmic deviations from GR.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
NASA NTRS1981

The Ophiuchus cluster - A bright X-ray cluster of galaxies at low galactic latitude

The discovery of an extended X-ray source identified with a cluster of galaxies at low galactic latitude is reported. The source, designated the Ophiuchus cluster, was detected near 4U 1708-23 with the HEAO 1 Scanning Modulation Collimator, and identified with the cluster on the basis of extended X-ray size and positional coincidence on the ESO/SRC (J) plate of the region. An X-ray flux density in the region 2-10 keV of approximately 25 microJ was measured, along with an X-ray luminosity of 1.6 x 10 to the 45th ergs/sec and an X-ray core radius of approximately 4 arcmin (0.2 Mpc) for an assumed isothermal sphere surface brightness distribution. The X-ray spectrum in the range 2-10 keV obtained with the HEAO 1 A-2 instrument is well fit by a thermal bremsstrahlung model with kT = 8 keV and a 6.7-keV iron line of equivalent width 450 eV. The steep-spectrum radio source MSH 17-203 also appears to be associated with the cluster, which is the closest and brightest representative of the class of X-ray clusters with a dominant central galaxy.

Johnston, M. D.↗
NASA NTRS1981

The X-ray structure of a galaxy cluster at z = 0.54 - Implications for cluster evolution and cosmology

High-resolution X-ray observations of the rich cluster 0016+16 at a redshift of 0.541 are presented. The emitting gas in this cluster is hot and extremely luminous, and its structure resembles that seen in the brightest nearby cluster sources. In most of its properties, 0016+16 resembles a richer version of the Coma cluster, and it offers little support to the hypothesis that clusters at z greater than 0.5 differ fundamentally from nearer objects.

White, S. D. M.↗
NASA NTRS1983

A nonparametric clustering technique which estimates the number of clusters

In applications of cluster analysis, one usually needs to determine the number of clusters, K, and the assignment of observations to each cluster. A clustering technique based on recursive application of a multivariate test of bimodality which automatically estimates both K and the cluster assignments is presented.

Ramey, D. B.↗
NASA NTRS1983

CCD photometry of Abell clusters. I - Magnitudes and redshifts for 84 brightest cluster galaxies

The way in which the luminosity of brightest cluster galaxy varies with cluster parameters is investigated in a sample of 84 Abell clusters of moderate redshift and of richness classes in the zero-to-5 range. A photometric system is used which is well matched with the low noise CCD detector employed, as well as to the arrangement of galaxies with different redshifts on a standard system. The data, together with measurements from earlier work which forms a low redshift sample of the 199 brightest cluster galaxies, confirm that the luminosity dispersion in first-rank cluster galaxies is about 0.34 mag. The colors of giant ellipticals have not changed since redshifts of 0.25, and the richness correction is well established at 0.10 mag/Abell richness class. Application of these corrections reduces the luminosity dispersion to 0.29 mag.

Schneider, D. P.↗
NASA NTRS1985

CCD observations of Abell clusters. IV - Surface photometry of 175 brightest cluster galaxies

The present data from a consistent body of CCD aperture and surface photometry for the brightest galaxies in 175 clusters from the Abell catalog confirm the dispersion in the aperture luminosities for first-ranked cluster galaxies of about 0.32 mag, as well as the documented trends of luminosity with Bautz-Morgan class and cluster richness. Half of these objects are multiple-nucleus systems; multiplicity is not strongly correlated with cluster morphology or richness, and the fraction of multiples is 2-10 times higher than would be produced by random projection in the cores of Hubble-law clusters. The average distance of the secondary nuclei from the luminosity center of the galaxy is significantly less than the value expected from random projections.

Hoessel, J. G.↗
NASA NTRS1988

Population studies in groups and clusters of galaxies. I - The luminosity function of galaxies in the Fornax Cluster

The luminosity functions of galaxies of various Hubble types in the central 2.4-deg-radius core of the Fornax Cluster and the 6-deg-radius core of the Virgo Cluster have been compared. Although properties such as density, velocity dispersion, and X-ray luminosity differ in the two clusters, no significant differences are noted in their luminosity functions or in their morphological mix of galaxies. The ratio of the distances to the Fornax and Virgo clusters has been obtained. Evidence is provided for a radial variation in the luminosity function of dwarf ellipticals in the two clusters.

Ferguson, Henry C.↗
NASA NTRS1988

Color gradients in cooling flow cluster central galaxies and the ionization of cluster emission line systems

Preliminary results are given for a program to measure color gradients in the central galaxies in clusters with a variety of cooling flow rates. The objectives are to search for extended blue continuum regions indicative of star formation, to study the spatial distribution of star formation, and to make a quantitative measure of the amount of light from young stars, which can lead to a measure of the star formation rate (for an assumed initial mass function). Four clusters with large masses and large cluster H-alpha emission fluxes are found to have an excess of blue light concentrated to the centers of the cluster central galaxy. Assumption of a disk IMF leads to the conclusion that the starlight might play a major role in ionizing the emission line gas in these clusters.

Romanishin, W.↗
NASA NTRS1989

Population studies in groups and clusters of galaxies. II - A catalog of galaxies in the central 3.5 deg of the Fornax Cluster

A catalog of 2678 galaxies within an area of about 40 sq deg centered on the Fornax Cluster has been compiled based on 26 deep large-scale plates obtained with the 2.5-m Las Campanas Observatory reflector. The catalog includes 340 likely cluster members and 2338 likely background galaxies. Radial velocities are given for 89 of the galaxies. The spatial distributions of various types of galaxies have been modeled as the sum of a King (1962) model cluster component superimposed on a uniform background. Using maximum-likelihood fits to these distributions, a core radius of 0.7 deg is found for a King model fit to the cluster, suggesting that there are few cluster members contained in the sample of background galaxies.

Ferguson, Henry C.↗
NASA NTRS1993

A comparison of the near-infrared spectral features of early-type galaxies in the Coma Cluster, the Virgo cluster and the field

Earlier researchers derived the relative distance between the Coma and Virgo clusters from color-magnitude relations of the early-type galaxies in each cluster. They found that the derived distance was color-dependent and concluded that the galaxies of similar luminosity in the two clusters differ in their red stellar populations. More recently, the color-dependence of the Coma-Virgo distance modulus has been called into question. However, because these two clusters differ so dramatically in their morphologies and kinematics, it is plausible that the star formation histories of the member galaxies also differed. If the conclusions of earlier researchers are indeed correct, then some signature of the resulting stellar population differences should appear in the near-infrared and/or infrared light of the respective galaxies. We have collected near-infrared spectra of 17 Virgo and 10 Coma early-type galaxies; this sample spans about four magnitudes in luminosity in each cluster. Seven field E/S0 galaxies have been observed for comparison. Pseudo-equivalent widths have been measured for all of the field galaxies, all but one of the Virgo members, and five of the Coma galaxies. The features examined are sensitive to the temperature, metallicity, and surface gravity of the reddest stars. A preliminary analysis of these spectral features has been performed, and, with a few notable exceptions, the measured pseudo-equivalent widths agree well with previously published values.

Houdashelt, Mark L.↗
NASA NTRS1998

WFPC2 Observations of Star Clusters in the Magellanic Clouds: The Oldest Star Clusters in the Small Magellanic Cloud - Report 2

We present our analysis of archival Hubble Space Telescope Wide Field Planetary Camera 2 (WFPC2) observations in F45OW ( approximately B) and F555W (approximately V) of the intermediate-age populous star clusters NGC 121, NGC 339, NGC 361, NGC 416, and Kron 3 in the Small Magellanic Cloud. We use published photometry of two other SMC populous star clusters, Lindsay 1 and Lindsay 113, to investigate the age sequence of these seven populous star clusters in order to improve our understanding of the formation chronology of the SMC. We analyzed the V vs B-V and M(sub V) vs (B-V)(sub 0) color-magnitude diagrams of these populous Small Magellanic Cloud star clusters using a variety of techniques and determined their ages, metallicities, and reddenings. These new data enable us to improve the age-metallicity relation of star clusters in the Small Magellanic Cloud. In particular, we find that a closed-box continuous star-formation model does not reproduce the age-metallicity relation adequately. However, a theoretical model punctuated by bursts of star formation is in better agreement with the observational data presented herein.

Mighell, Kenneth J.↗
NASA NTRS2003

Galaxy Populations and Evolution in Clusters IV Deep H 1 Observations of Dwarf Elliptical Galaxies in the Virgo Cluster

In this paper we present deep Arecibo H I and WIYN optical observations of Virgo Cluster dwarf elliptical galaxies. Based on this data we argue that a significant fraction of low-mass galaxies in the Virgo Cluster recently underwent evolution. Our new observations consist of H I 21 cm line observations for 22 classified dE galaxies with optical radial velocities consistent with membership in the Virgo Cluster. Cluster members VCC 390 and VCC 1713 are detected with H 1 masses M H1= 6 x 10 sup 7 and 8 x 10 sup 7 M , respectively, while MH I values in the remaining 20 dE galaxies have upper limits as low as about 5 x 1O sup 5 M. We combine our results with those for 26 other Virgo Cluster dE galaxies with H 1 observations in the literature, seven of which have H I detection claims.

Conselice, Christopher J.↗
DOE OSTI2020

Resource-Efficient Chemistry on Quantum Computers with the Variational Quantum Eigensolver and The Double Unitary Coupled-Cluster approach

Applications of quantum simulation algorithms to obtain electronic energies of molecules on noisy intermediate-scale quantum (NISQ) devices require careful consideration of resources describing the complex electron correlation effects. In modeling second-quantized problems, the biggest challenge confronted is that the number of qubits scales linearly with the size of molecular basis. This poses a significant limitation on the size of the basis sets and the number of correlated electrons included in quantum simulations of chemical processes. To address this issue and to enable more realistic simulations on NISQ computers, we employ the double unitary coupled-cluster (DUCC) method to effectively downfold correlation effects into the reduced-size orbital space, commonly referred to as the active space. Using downfolding techniques, we demonstrate that properly constructed effective Hamiltonians can capture the effect of the whole orbital space in small-size active spaces. Combining the downfolding pre-processing technique with the Variational Quantum Eigensolver, we solve for the ground-state energy of H2 and Li2 in the cc-pVTZ basis using the DUCC-reduced active spaces. We compare these results to full configuration-interaction and high-level coupled-cluster reference calculations.

quantum computing, variational quantum solver, cou↗
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 OSTI2025

Multiprobe cosmology from the abundance of SPT clusters and DES galaxy clustering and weak lensing

Cosmic shear, galaxy clustering, and the abundance of massive halos each probe the large-scale structure of the Universe in complementary ways. We present cosmological constraints from the joint analysis of the three probes, building on the latest analyses of the lensing-informed abundance of clusters identified by the South Pole Telescope (SPT) and of the auto- and cross-correlation of galaxy position and weak lensing measurements (3 × 2 ⁢pt) in the Dark Energy Survey (DES). We consider the cosmological correlation between the different tracers and we account for the systematic uncertainties that are shared between the large-scale lensing correlation functions and the small-scale lensing-based cluster mass calibration. Marginalized over the remaining Λ cold dark matter (Λ ⁢CDM) parameters (including the sum of neutrino masses) and 52 astrophysical modeling parameters, we measure Ω m = 0.300 ± 0.017 and 𝜎 8 = 0.797 ± 0.026. Compared to constraints from Planck primary cosmic microwave background (CMB) anisotropies, our constraints are only 15% wider with a probability to exceed of 0.22 (1.2⁢𝜎) for the two-parameter difference. We further obtain 𝑆 8 ≡𝜎 8 ⁢(Ω m /0.3) 0.5 = 0.796 ± 0.013 which is lower than the Planck measurement at the 1.6⁢𝜎 level. The combined SPT cluster, DES 3 ×2 ⁢pt, and Planck datasets mildly prefer a nonzero positive neutrino mass, with a 95% upper limit ∑ 𝑚 𝜈 < 0.25 eV on the sum of neutrino masses. Assuming a 𝑤⁢CDM model, we constrain the dark energy equation of state parameter 𝑤 = −1.1⁢5$^{+0.23}_{−0.17}$ and when combining with Planck primary CMB anisotropies, we recover 𝑤 = −1.2⁢0$^{+0.15}_{−0.09}$, a 1.7⁢𝜎 difference with a cosmological constant. The precision of our results highlights the benefits of multiwavelength multiprobe cosmology and our analysis paves the way for upcoming joint analyses of next-generation datasets.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2020

Precipitation-site competition in duplex stainless steels: Cu clusters vs spinodal decomposition interfaces as nucleation sites during thermal aging

Competing microstructural evolution mechanisms can exist simultaneously when duplex stainless steels are operating for several decades in a high temperature service environment. Such competition between different microstructural evolution pathways can be difficult to ascertain using simple model alloy systems necessitating detailed structural and compositional analysis of phase transformation mechanisms in complex alloys Thus, in this study duplex stainless steels with complex but well understood chemistries were used to investigate the relative importance of different heterogeneous nucleation sites – specifically spinodal decomposition and Cu clustering – on precipitation of Ni-Si-Mn particles during long term thermal aging. Precipitation of Ni-Si-Mn particles in duplex stainless steels and ferritic steels during thermal aging and irradiation is known to have profound effect on mechanical properties. Using duplex stainless steels with custom modified compositions along with atom probe tomography characterization and first-passage kinetic Monte Carlo (FPKMC) simulations it is revealed that while the interface between Cr and Fe formed during spinodal decomposition can be a pathway for diffusion of Ni, Si, Mn, and Cu, it is not a site that encourages precipitation of Ni-Si-Mn rich particles. Instead, the presence of a higher concentration of Cu in these steels leads to formation of small Cu clusters with high energy interfaces that act as nucleation sites for Ni-Si-Mn particles because of its strong interaction particularly with Ni increasing the chemical driving force for precipitation. These results will help inform predictive models for the use of duplex stainless steels and other precipitation-hardened alloys for extended operation at high temperatures.

Duplex stainless steel, Thermal aging, Precipitati↗
DOE OSTI2024

Tensor Hypercontraction of Cluster Perturbation Theory: Quartic Scaling Perturbation Series for the Coupled Cluster Singles and Doubles Ground-State Energies

Even though Cluster Perturbation has been shown to be a robust non-iterative alternative to Coupled Cluster Theory, it is still plagued by high order polynomial computational scaling and the storage of higher order tensors. Here we present a proof-of-concept strategy for implementing Cluster Perturbation Theory ground state energy series for the coupled cluster singles and doubles energy with N 4 computational scaling using Tensor Hypercontraction (THC). The reduction in computational scaling by two orders is achieved by decomposing two electron repulsion integrals, doubles amplitudes and multipliers, as well as selected doubles intermediates to Tensor Hypercontraction format. Using the outlined strategy, we showcase that the Tensor Hypercontraction pilot implementations retain numerical accuracy to within 1 kcal/mol relative to corresponding conventional and density fitting implementations and we empirically verify the N 4 scaling.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗