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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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NASA NTRS1995

A long-term space astrophysics research program: An x-ray perspective of the components and structure of galaxies

X-ray studies of galaxies by the Smithsonian Astrophysical Observatory (SAO) and MIT are described. Activities at SAO include ROSAT PSPC x-ray data reduction and analysis pipeline; x-ray sources in nearby Sc galaxies; optical, x-ray, and radio study of ongoing galactic merger; a radio, far infrared, optical, and x-ray study of the Sc galaxy NGC247; and a multiparametric analysis of the Einstein sample of early-type galaxies. Activities at MIT included continued analysis of observations with ROSAT and ASCA, and continued development of new approaches to spectral analysis with ASCA and AXAF. Also, a new method for characterizing structure in galactic clusters was developed and applied to ROSAT images of a large sample of clusters. An appendix contains preprints generated by the research.

Fabbiano, G.↗
NASA NTRS1995

A study of various methods for calculating locations of lightning events

This article reports on the results of numerical experiments on finding the location of lightning events using different numerical methods. The methods include linear least squares, nonlinear least squares, statistical estimations, cluster analysis and angular filters and combinations of such techniques. The experiments involved investigations of methods for excluding fake solutions which are solutions that appear to be reasonable but are in fact several kilometers distant from the actual location. Some of the conclusions derived from the study are that bad data produces fakes, that no fool-proof method of excluding fakes was found, that a short base-line interferometer under development at Kennedy Space Center to measure the direction cosines of an event shows promise as a filter for excluding fakes. The experiments generated a number of open questions, some of which are discussed at the end of the report.

Cannon, John R.↗
NASA NTRS1993

Accurate Quartic Force Fields and Vibrational Frequencies for HCN and HNC

The quartic force fields of HCN and HNC are determined using atomic natural orbital one-particle basis sets of spdf/spd and spdfg/spdf quality in conjunction with the CCSD(T) electron correlation method (singles and doubles coupled-cluster theory plus a perturbational estimate of the effects of connected triple excitations). The HCN force field is in good agreement with a recent experimentally derived force field and also with the force field recently computed by Wong and Bacskay. On the basis of the good agreement obtained for HCN, it is argued that the ab initio quartic force field for HNC is superior to a prior force field derived from experiment. The harmonic frequencies of HNC are predicted to be 3822 +/- 10,472 +/- 5, and 2051 +/-10/cm for omega1, omega2, and omega3, respectively; the experimentally derived values are above these values and fall outside the estimated uncertainties. Using the quartic force field, spectroscopic constants are predicted for HNC based on a vibrational second-order perturbation theory analysis. It is also asserted that the gas-phase fundamental v(sub 3) for HNC is slightly lower than the matrix isolation value. The range of validity of the quartic force fields is investigated by comparison of variational vibrational energies computed with the quartic force fields to those obtained from our recently reported global HCN/HNC potential energy surface and also to experimental data.

Lee, Timothy J.↗
NASA NTRS1993

Accurate Quartic Force Fields and Vibrational Frequencies for HCN and HNC

The quartic force fields of HCN and HNC are determined using atomic natural orbital one-particle basis sets of spdf/spd and spdfg/spdf quality in conjunction with the CCSD(T) electron correlation method (singles and doubles coupled-cluster theory plus a perturbation estimate of the effects of connected triple excitations). The HCN force field is in good agreement with a recent experimentally derived force field and also with the force field recently computed by Wong and Bacskay. On the basis of the good agreement obtained for HCN, it is argued that the ab initio quartic force field for HNC is superior to a prior force field derived from experiment. The harmonic frequencies of HNC are predicted to be 3822 +/- 10, 472 +/- 5, and 2051 +/- 10 cm(exp -1) for omega(sub 1), omega(sub 2), and omega(sub 3), respectively; the experimentally derived values are above these values and fall outside the estimated uncertainties. Using the quartic force field, spectroscopic constants are predicted for HNC based on a vibrational second-order perturbation theory analysis. It is also asserted that the gas-phase fundamental nu(sub 3) for HNC is slightly lower than the matrix isolation value. The range of validity of the quartic force fields is investigated by comparison of variational vibrational energies computed with the quartic force fields to those obtained from our recently reported global HCN/HNC potential energy surface and also to experimental data.

Lee, Timothy J.↗
NASA NTRS1999

SAGE: The Self-Adaptive Grid Code

The multi-dimensional self-adaptive grid code, SAGE, is an important tool in the field of computational fluid dynamics (CFD). It provides an efficient method to improve the accuracy of flow solutions while simultaneously reducing computer processing time. Briefly, SAGE enhances an initial computational grid by redistributing the mesh points into more appropriate locations. The movement of these points is driven by an equal-error-distribution algorithm that utilizes the relationship between high flow gradients and excessive solution errors. The method also provides a balance between clustering points in the high gradient regions and maintaining the smoothness and continuity of the adapted grid, The latest version, Version 3, includes the ability to change the boundaries of a given grid to more efficiently enclose flow structures and provides alternative redistribution algorithms.

Davies, Carol B.↗
NASA NTRS2006

UWB Tracking Algorithms: AOA and TDOA

Ultra-Wideband (UWB) tracking prototype systems are currently under development at NASA Johnson Space Center for various applications on space exploration. For long range applications, a two-cluster Angle of Arrival (AOA) tracking method is employed for implementation of the tracking system; for close-in applications, a Time Difference of Arrival (TDOA) positioning methodology is exploited. Both AOA and TDOA are chosen to utilize the achievable fine time resolution of UWB signals. This talk presents a brief introduction to AOA and TDOA methodologies. The theoretical analysis of these two algorithms reveal the affecting parameters impact on the tracking resolution. For the AOA algorithm, simulations show that a tracking resolution less than 0.5% of the range can be achieved with the current achievable time resolution of UWB signals. For the TDOA algorithm used in close-in applications, simulations show that the (sub-inch) high tracking resolution is achieved with a chosen tracking baseline configuration. The analytical and simulated results provide insightful guidance for the UWB tracking system design.

Ni, Jianjun David↗
NASA NTRS2010

Operational Dynamic Configuration Analysis

Sectors may combine or split within areas of specialization in response to changing traffic patterns. This method of managing capacity and controller workload could be made more flexible by dynamically modifying sector boundaries. Much work has been done on methods for dynamically creating new sector boundaries [1-5]. Many assessments of dynamic configuration methods assume the current day baseline configuration remains fixed [6-7]. A challenging question is how to select a dynamic configuration baseline to assess potential benefits of proposed dynamic configuration concepts. Bloem used operational sector reconfigurations as a baseline [8]. The main difficulty is that operational reconfiguration data is noisy. Reconfigurations often occur frequently to accommodate staff training or breaks, or to complete a more complicated reconfiguration through a rapid sequence of simpler reconfigurations. Gupta quantified a few aspects of airspace boundary changes from this data [9]. Most of these metrics are unique to sector combining operations and not applicable to more flexible dynamic configuration concepts. To better understand what sort of reconfigurations are acceptable or beneficial, more configuration change metrics should be developed and their distribution in current practice should be computed. This paper proposes a method to select a simple sequence of configurations among operational configurations to serve as a dynamic configuration baseline for future dynamic configuration concept assessments. New configuration change metrics are applied to the operational data to establish current day thresholds for these metrics. These thresholds are then corroborated, refined, or dismissed based on airspace practitioner feedback. The dynamic configuration baseline selection method uses a k-means clustering algorithm to select the sequence of configurations and trigger times from a given day of operational sector combination data. The clustering algorithm selects a simplified schedule containing k configurations based on stability score of the sector combinations among the raw operational configurations. In addition, the number of the selected configurations is determined based on balance between accuracy and assessment complexity.

Lai, Chok Fung↗
NASA NTRS2014

Exploring Lightning Jump Characteristics

This study is concerned with the characteristics of storms exhibiting an abrupt temporal increase in the total lightning flash rate (i.e., lightning jump, LJ). An automated storm tracking method is used to identify storm "clusters" and total lightning activity from three different lightning detection systems over Oklahoma, northern Alabama and Washington, D.C. On average and for different employed thresholds, the clusters that encompass at least one LJ (LJ1) last longer, relate to higher Maximum Expected Size of Hail, Vertical Integrated Liquid and lightning flash rates (area-normalized) than the clusters that did not exhibit any LJ (LJ0). The respective mean values for LJ1 (LJ0) clusters are 80 min (35 min), 14 mm (8 mm), 25 kg per square meter (18 kg per square meter) and 0.05 flash per min per square kilometer (0.01 flash per min per square kilometer). Furthermore, the LJ1 clusters are also characterized by slower decaying autocorrelation functions, a result that implies a less "random" behavior in the temporal flash rate evolution. In addition, the temporal occurrence of the last LJ provides an estimate of the time remaining to the storm's dissipation. Depending of the LJ strength (i.e., varying thresholds), these values typically range between 20-60 min, with stronger jumps indicating more time until storm decay. This study's results support the hypothesis that the LJ is a proxy for the storm's kinematic and microphysical state rather than a coincidental value.

lightning jump↗
NASA NTRS2016

ERRATUM: 'MAPPING THE GAS TURBULENCE IN THE COMA CLUSTER: PREDICTIONS FOR ASTRO-H'

The published version of this paper contained an error in Figure 5. This figure is intended to show the effect on the structure function of subtracting the bias induced by the statistical and systematic errors on the line shift. The filled circles show the bias-subtracted structure function. The positions of these points in the left panel of the original figure were calculated incorrectly. The figure is reproduced below (with the original caption) with the correct values for the bias-subtracted structure function. No other computations or figures in the original manuscript are affected.

galaxies: clusters: intracluster medium- methods: ↗
DOE OSTI2015

Hartree-Fock calculation of the differential photoionization cross sections of small Li clusters

Cross sections and angular distribution parameters for the single-photon ionization of all electron orbitals of Li{sub 2−8} are systematically computed in a broad interval of the photoelectron kinetic energies for the energetically most stable geometry of each cluster. Calculations of the partial photoelectron continuum waves in clusters are carried out by the single center method within the Hartree-Fock approximation. We study photoionization cross sections per one electron and analyze in some details general trends in the photoionization of inner and outer shells with respect to the size and geometry of a cluster. The present differential cross sections computed for Li{sub 2} are in a good agreement with the available theoretical data, whereas those computed for Li{sub 3−8} clusters can be considered as theoretical predictions.

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

Inverse Volume Scaling of Finite-Size Error in Periodic Coupled Cluster Theory

Coupled cluster theory is one of the most popular post-Hartree-Fock methods for molecular quantum chemistry. The finite-size error of the correlation energy in periodic coupled cluster calculations for three-dimensional insulating systems has been observed to satisfy the inverse volume scaling, even in the absence of any correction schemes. This is surprising, as simpler theories that utilize only a subset of the coupled cluster diagrams exhibit much slower decay of the finite-size error, which scales inversely with the length of the system. In this study, we review the current understanding of finite-size error in quantum chemistry methods for periodic systems. We introduce new tools that elucidate the mechanisms behind this phenomenon in the context of coupled cluster doubles calculations. This reconciles some seemingly paradoxical statements related to finite-size scaling. Our findings also show that singularity subtraction can be a powerful method to effectively reduce finite-size errors in practical quantum chemistry calculations for periodic systems. Published by the American Physical Society 2024

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2014

Constraints on the CMB temperature evolution using multiband measurements of the Sunyaev-Zel'dovich effect with the South Pole Telescope

The adiabatic evolution of the temperature of the cosmic microwave background (CMB) is a key prediction of standard cosmology. We study deviations from the expected adiabatic evolution of the CMB temperature of the form T(z) = T 0 (1 + z) 1 - α using measurements of the spectrum of the Sunyaev–Zel'dovich effect with the South Pole Telescope (SPT). We present a method for using the ratio of the Sunyaev–Zel'dovich signal measured at 95 and 150 GHz in the SPT data to constrain the temperature of the CMB. We demonstrate that this approach provides unbiased results using mock observations of clusters from a new set of hydrodynamical simulations. We apply this method to a sample of 158 SPT-selected clusters, spanning the redshift range 0.05 < z < 1.35, and measure $\alpha = 0.017^{+0.030}_{-0.028}$, consistent with the standard model prediction of α = 0. In combination with other published results, we find α = 0.005 ± 0.012, an improvement of ~10 percent over published constraints. This measurement also provides a strong constraint on the effective equation of state in models of decaying dark energy w eff = -0.994 ± 0.010.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2015

Study of multiband disordered systems using the typical medium dynamical cluster approximation

We generalize the typical medium dynamical cluster approximation to multiband disordered systems. Using our extended formalism, we perform a systematic study of the nonlocal correlation effects induced by disorder on the density of states and the mobility edge of the three-dimensional two-band Anderson model. We include interband and intraband hopping and an intraband disorder potential. Our results are consistent with those obtained by the transfer matrix and the kernel polynomial methods. We also apply the method to K x Fe 2-y Se 2 with Fe vacancies. Despite the strong vacancy disorder and anisotropy, we find the material is not an Anderson insulator. Moreover our results demonstrate the application of the typical medium dynamical cluster approximation method to study Anderson localization in real materials.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2018

Hybrid Correlation Energy (HyCE): An Approach Based on Separate Evaluations of Internal and External Components

In this work, a novel hybrid correlation energy (HyCE) approach is proposed that determines the total correlation energy via distinct computation of its internal and external components. This approach evolved from two related studies. First, rigorous assessment of the accuracies and size extensivities of a number of electron correlation methods, that include perturbation theory (PT2), coupled-cluster (CC), configuration interaction (CI), and coupled electron pair approximation (CEPA), shows that the CEPA(0) variant of the latter and triples-corrected CC methods consistently perform very similarly. These findings were obtained by comparison to near full CI results for four small molecules and by charting recovered correlation energies for six steadily growing chain systems. Second, by generating valence virtual orbitals (VVOs) and utilizing the CEPA(0) method, we were able to partition total correlation energies into internal (or nondynamic) and external (or dynamic) parts for the aforementioned six chain systems and a benchmark test bed of 36 molecules. When using triple-ζ basis sets it was found that per orbital internal correlation energies were appreciably larger than per orbital external energies and that the former showed far more chemical variation than the latter. Additionally, accumulations of external correlation energies were seen to proceed smoothly, and somewhat linearly, as the virtual space is gradually increased. Combination of these two studies led to development of the HyCE approach, whereby the internal and external correlation energies are determined separately by CEPA(0)/VVO and PT2/external calculations, respectively. When applied to the six chain systems and the 36-molecule benchmark test set it was found that HyCE energies followed closely those of triples-corrected CC and CEPA(0) while easily outperforming MP2 and CCSD. Lastly, the success of the HyCE approach is more notable when considering that its cost is only slightly more than MP2 and significantly cheaper than the CC approaches.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2013

THE STARBURST CLUSTER WESTERLUND 1: THE INITIAL MASS FUNCTION AND MASS SEGREGATION

Westerlund 1 is the most important starburst cluster in the Galaxy due to its massive star content. We have performed BVI{sub C} and JK{sub S} photometry to investigate the initial mass function (IMF). By comparing the observed color with the spectral-type-intrinsic-color relation, we obtain the mean interstellar reddening of (E(B - V)) = 4.19 {+-} 0.23 and (E(J - K{sub S} )) = 1.70 {+-} 0.21. Due to the heavy extinction toward the cluster, the zero-age main sequence fitting method based on optical photometry proved to be inappropriate for the distance determination, while the near-infrared photometry gave a reliable distance to the cluster-3.8 kpc from the empirical relation. Using the recent theoretical stellar evolution models with rotation, the age of the cluster is estimated to be 5.0 {+-} 1.0 Myr. We derived the IMF in the massive part and obtained a fairly shallow slope of {Gamma} = -0.8 {+-} 0.1. The integration of the IMF gave a total mass for the cluster in excess of 5.0 Multiplication-Sign 10{sup 4} M{sub Sun }. The IMF shows a clear radial variation indicating the presence of mass segregation. We also discuss the possible star formation history of Westerlund 1 from the presence of red supergiants and relatively low luminosity yellow hypergiants.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2014

Weighing galaxy clusters with gas. II. On the origin of hydrostatic mass bias in ΛCDM galaxy clusters

The use of galaxy clusters as cosmological probes hinges on our ability to measure their masses accurately and with high precision. Hydrostatic mass is one of the most common methods for estimating the masses of individual galaxy clusters, which suffer from biases due to departures from hydrostatic equilibrium. Using a large, mass-limited sample of massive galaxy clusters from a high-resolution hydrodynamical cosmological simulation, in this work we show that in addition to turbulent and bulk gas velocities, acceleration of gas introduces biases in the hydrostatic mass estimate of galaxy clusters. In unrelaxed clusters, the acceleration bias is comparable to the bias due to non-thermal pressure associated with merger-induced turbulent and bulk gas motions. In relaxed clusters, the mean mass bias due to acceleration is small (≲ 3%), but the scatter in the mass bias can be reduced by accounting for gas acceleration. Additionally, this acceleration bias is greater in the outskirts of higher redshift clusters where mergers are more frequent and clusters are accreting more rapidly. Since gas acceleration cannot be observed directly, it introduces an irreducible bias for hydrostatic mass estimates. This acceleration bias places limits on how well we can recover cluster masses from future X-ray and microwave observations. We discuss implications for cluster mass estimates based on X-ray, Sunyaev-Zel'dovich effect, and gravitational lensing observations and their impact on cluster cosmology.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2020

Tycho: Realistically Simulating Exoplanets within Stellar Clusters. I. Improving the Monte Carlo Approach

To fully understand the diverse population of exoplanets, we must study their early lives within open clusters, the birthplace of most stars with masses >0.5M {sub ⊙} (including those currently in the field). Indeed, when we observe planets within clustered environments, we notice highly eccentric and odd systems that suggest the importance of dynamical pathways created by interactions with additional bodies (as in the case of HD 285507b). However, it has proven difficult to investigate these effects, as many current numerical solvers for the multi-scale N-body problem are simplified and limited in scope. To remedy this, we aim to create a physically complete computational solution to explore the role of stellar close encounters and interplanetary interactions in producing the observed exoplanet populations for both open cluster stars and field stars. We present a new code, Tycho, which employs a variety of different computational techniques, including multiple N-body integration methods, close encounter handling, modified Monte Carlo scattering experiments, and a variety of empirically informed initial conditions. We discuss the methodology in detail, and its implementation within the AMUSE software framework. Approximately 1% of our systems are promptly disrupted by star-star encounters contributing to the rogue planets occurrence rate. Additionally, we find that close encounters which that perturb long-period planets lead to 38.3% of solar-system-like planetary systems becoming long-term unstable.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2024

The first high-redshift cavity power measurements of cool-core galaxy clusters with the International LOFAR Telescope

Radio-mode feedback associated with the active galactic nuclei (AGNs) at the cores of galaxy clusters injects a large amount of energy into the intracluster medium (ICM), offsetting radiative losses through X-ray emission. This mechanism prevents the ICM from rapidly cooling down and fueling extreme starburst activity as it accretes onto the central galaxies, and it is therefore a key ingredient in the evolution of galaxy clusters. However, the influence and mode of feedback at high redshifts (z ∼ 1) remains largely unknown. Low-frequency sub-arcsecond-resolution radio observations taken with the International LOFAR Telescope have demonstrated their ability to assist X-ray observations with constraining the energy output from the AGNs (or “cavity power”) in galaxy clusters, thereby enabling research at higher redshifts than before. In this pilot project, we tested this hybrid method on a high-redshift (0.6 < z < 1.3) sample of 13 galaxy clusters for the first time with the aim of verifying the performance of this method at these redshifts and providing the first estimates of the cavity power associated with the central AGN for a sample of distant clusters. We were able to detect clear radio lobes in three out of 13 galaxy clusters at redshifts of 0.7 < z < 0.9, and we used these detections in combination with ICM pressures surrounding the radio lobes obtained from standard profiles to calculate the corresponding cavity powers of the AGNs. Combining our results with the literature, the current data appear to suggest that the average cavity power peaked at a redshift ofz ∼ 0.4 and slowly decreases toward higher redshifts. However, we require more and tighter constraints on the cavity volume and a better understanding of our observational systematics to confirm any deviation of the cavity power trend from a constant level.

Astronomy & Astrophysics↗