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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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All sourcesNASA NTRSDOE OSTI
NASA NTRS1984

Seven poor clusters of galaxies

The measurement of 83 new redshifts from galaxies in the region of seven of the poor clusters of galaxies identified by Morgan et al (1975) and Albert et al (1977) has been followed by an estimation of cluster masses through the application of both the virial theorem and the projected mas method. For each system, these two estimates are consistent. For the two clusters with highest X-ray luminosities, the line-of-sight velocity dispersions are about 700 km/sec, while for the five other clusters, the dispersions are of the order of less than about 370 km/sec. The D or cD galaxy in each poor cluster is at the kinematic center of each system.

Beers, T. C.↗
NASA NTRS1980

The photometric properties of brightest cluster galaxies. I - Absolute magnitudes in 116 nearby Abell clusters

Two-color aperture photometry of the brightest galaxies in a complete sample of nearby Abell clusters is presented. The results are used to anchor the bright end of the Hubble diagram; essentially the entire formal error for this method is then due to the sample of distant clusters used. New determinations of the systematic trend of galaxy absolute magnitude with the cluster properties of richness and Bautz-Morgan type are derived. When these new results are combined with the Gunn and Oke (1975) data on high-redshift clusters, a formal value (without accounting for any evolution) of q sub 0 = -0.55 + or - 0.45 (1 standard deviations) is found.

Hoessel, J. G.↗
DOE OSTI2022

Selective Detection of Diglycolamide Diastereomers By Metal-Ligand Cluster Formation

Introduction (120 words): Differentiation of isomers using mass spectrometry is a challenge, as these species tend to produce ions of identical mass-to-charge ratio. Therefore, separation with mass spectrometry must rely on chemical differences between isomeric species. Separation of stereoisomers is especially challenging, as these species often have very similar chemistry. However, recent investigations of the solvent extraction behavior of diastereomers of diglycolamide molecules have shown that different stereoisomers can have significantly different lanthanide extraction efficiencies. These studies showed that the R,S stereoisomer of 2,2'-oxybis(N,N-dioctylpropanamide efficiently extracts lanthanides, while the S,S stereoisomer does not. Thus, gas-phase metal complexation may provide a pathway for differentiating these species using mass spectrometry. Methods (120 words): Europium, samarium, and holmium clusters with the R,S, and the S,S diastereomers of 2,2'-oxybis(N,N-didecylpropanamide (trivially tetradecyl diglycolamide, or mTDDGA) were generated in gas-phase using the electrospray ionization source of a Bruker (Billerica, MA, USA) micrOTOF-Q II quadrupole time-of-flight mass spectrometer. Solutions of aqueous lanthanide nitrate and diglycolamide ligands in 2-propanol were added to 50%:50% by volume acetonitrile:2-propanol to generate the spray solutions. Ligand concentration was maintained at approximately 6 µM, while lanthanide concentration was maintained at either 6 µM or 30 µM . High resolution, high mass accuracy spectra were recorded using the time-of-flight. Mass accuracy was ensured using external calibration with Agilent (Santa Clara, CA, USA) ESI-L Low Concentration tuning mix. Preliminary data (300 words): Electrospray of solutions containing only R,S-mTDDGA or S,S-m-TDDGA yield abundant peaks at m/z= 721.7, corresponding to [mTDDGA+H]+1, m/z = 743.7, corresponding to [mTDDGA+Na]+1, and m/z = 1464.4, corresponding to the sodium-bound dimer, [Na(mTDDGA)2]+1. Spray of solutions containing 6 µM europium (Eu) with 3 µM R,S-mTDDGA produced an abundant cluster ion with an isotopic envelope centered at m/z=772.0, corresponding to [Eu(R,S-mTDDGA)3]3+. Europium-containing cluster ions with isotopic envelopes apexing at m/z = 1012.3 and 1189.0 correspond to the [Eu(R,S-mTDDGA)4]3+ and [Eu(R,S-mTDDGA)5]3+ cluster ions, respectively. Protonated and sodiated R,S-mTDDGA are present as well, along with the sodium-bound dimer. In contrast, spray of solutions containing 6 µM europium (Eu) with 3 µM S,S-mTDDGA diastereomer yielded only protonated and sodiated ligand ions; no Eu- S,S-mTDDGA ions were present. This mirrors the solution-phase behavior, where the S,S diestereomer extracts lanthanides with significantly less efficiency than the R,S diestereomer. Experiments with holmium and samarium yielded the same results. Increasing the lanthanide concentration to 30 µM resulted in limited formation of lanthanide-S,S-mTDDGA clusters. However, the abundance of the [Ln(S,S-mTDDGA)3]3+ clusters remained low compared to the abundance of the protonated and sodiated ligand. Additionally, the abundance of the [Ln(R,S-mTDDGA)3]3+ cluster ion was significantly higher than that of the protonated and sodiated ligand in experiments with spray solutions containing 30 µM lanthanide with R,S-mTDDA, supporting the hypothesis that R,S-mTDDGA has a higher intrinsic affinity for the lanthanides than S,S-mTDDGA. Thus, the intrinsic complexation with lanthanides appears to offer a route to differentiate diglycolamide diestereomers in the gas-phase. Novelty (20): Stereoisomers can be differentiated in the gas phase by exploitation of differences in metal complexation chemistry.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2021

Enhancing Active Distribution Systems Resilience by Fully Distributed Self-Healing Strategy

Distributed restoration can exploit smart grid technologies to enhance the resilience of active distribution networks toward a self-healing smart grid. However, the large number of decision variables, especially the binary ones for reconfiguration, bring challenges to developing scalable distributed distribution service restoration (DDSR) strategies. This paper proposes a fully distributed solution procedure based on the alternating direction method of multipliers (ADMM) for mixed-integer programming problems and applies to develop the DDSR framework. The method consists of relax-drive-polish phases, 1) relaxing binary variables, and applying the convex ADMM as a warm start; 2) driving the solutions toward Boolean values through a proximal operator; 3) fixing the obtained binding binary variables and solving the rest of the problem to polish results and achieve a high-quality suboptimal solution. Then, an autonomous clustering strategy and consensus ADMM are integrated with the proposed method to realize the fully distributed cluster-based framework of DDSR. This framework can first determine DER scheduling and switch status for reconfiguration to energize the out-of-service areas from local faults, and then provide the load restoration solution in a distributed manner for total blackouts in large-scale distribution networks. Furthermore, the effectiveness and scalability of the proposed DDSR framework are demonstrated through testing on the IEEE 123-node, IEEE 8500-node, and synthetic 100k-node test feeders.

24 POWER TRANSMISSION AND DISTRIBUTION↗
DOE OSTI2025

COLUMBUS─An Efficient and General Program Package for Ground and Excited State Computations Including Spin–Orbit Couplings and Dynamics

The COLUMBUS program system provides the tools for performing high-level multireference (MR) computations, including the multireference configuration interaction (MRCI) method and its multireference averaged quadratic coupled cluster (MR-AQCC) extension, allowing computations on a wide range of fascinating atomic and molecular systems, including the treatment of open-shells and complicated excited state phenomena. The inclusion of spin−orbit coupling (SOC) directly within the MRCI step enables the description of systems containing heavy elements, such as lanthanides and actinides, whose properties are strongly influenced by SOC. Analytic energy gradients and nonadiabatic couplings at the correlated MRCI level provide the foundation for a variety of dynamics studies, giving insight into ultrafast photochemistry. New and ongoing method developments in COLUMBUS include the computation of spin densities, improved descriptions of ionic states, enhancements to the AQCC method, and the porting of COLUMBUS to graphical processing units (GPUs). New external interfaces enable an enhanced description of electronic resonances and molecules in strong laser fields. This work highlights these new developments while providing a detailed account of the diverse applications of COLUMBUS in recent years.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
NASA NTRS2016

Improving and Expanding NASA Software Cost Estimation Methods

Estimators and analysts are increasingly being tasked to develop better models and reliable cost estimates in support of program planning and execution. While there has been extensive work on improving parametric methods for cost estimation, there is very little focus on the use of cost models based on analogy and clustering algorithms. In this paper we summarize the results of our research in developing an analogy method for estimating NASA spacecraft flight software using spectral clustering on system characteristics (symbolic nonnumerical data) and evaluate its performance by comparing it to a number of the most commonly used estimation methods. The strengths and weaknesses of each method based on their performance are also discussed. The paper concludes with an overview of the analogy estimation tool (ASCoT) developed for use within NASA that implements the recommended analogy algorithm.

Hihn, Jairus↗
NASA NTRS1996

IRAS Colors of the Pleiades

We present large scale images of the infrared emission of the region around the Pleiades using the ISSA data product from the IRAS mission. Residual Zodiacal background and a discontinuity in the image due to the scanning strategy of the satellite necessitated special background subtraction methods. The 60/100 color image clearly shows the heating of the ambient interstellar medium by the cluster. The 12/100 and 25/100 images peak on the cluster as expected for exposure of small dust grains to an enhanced UV radiation field; however, the 25/100 color declines to below the average interstellar value at the periphery of the cluster. Potential causes of the color deficit are discussed. A new method of identifying dense molecular material through infrared emission properties is presented. The difference between the 100 micron flux density and the 60 micron flux density scaled by the average interstellar 60/100 color ratio (Delta I(sub 100) is a sensitive diagnostic of material with embedded heating sources (Delta I(sub 100) less than 0) and cold, dense cores (Delta I(sub 100) greater than 0). The dense cores of the Taurus cloud complex as well as Lynds 1457 are clearly identified by this method, while the IR bright but diffuse Pleiades molecular cloud is virtually indistinguishable from the nearby infrared cirrus.

Carey, Sean J.↗
DOE OSTI2017

Testing approximate predictions of displacements of cosmological dark matter halos

We present a test to quantify how well some approximate methods, designed to reproduce the mildly non-linear evolution of perturbations, are able to reproduce the clustering of DM halos once the grouping of particles into halos is defined and kept fixed. The following methods have been considered: Lagrangian Perturbation Theory (LPT) up to third order, Truncated LPT, Augmented LPT, MUSCLE and COLA. The test runs as follows: halos are defined by applying a friends-of-friends (FoF) halo finder to the output of an N-body simulation. The approximate methods are then applied to the same initial conditions of the simulation, producing for all particles displacements from their starting position and velocities. The position and velocity of each halo are computed by averaging over the particles that belong to that halo, according to the FoF halo finder. This procedure allows us to perform a well-posed test of how clustering of the matter density and halo density fields are recovered, without asking to the approximate method an accurate reconstruction of halos. We have considered the results at z =0,0.5,1, and we have analysed power spectrum in real and redshift space, object-by-object difference in position and velocity, density Probability Distribution Function (PDF) and its moments, phase difference of Fourier modes. We find that higher LPT orders are generally able to better reproduce the clustering of halos, while little or no improvement is found for the matter density field when going to 2LPT and 3LPT. Augmentation provides some improvement when coupled with 2LPT, while its effect is limited when coupled with 3LPT. Little improvement is brought by MUSCLE with respect to Augmentation. The more expensive particle-mesh code COLA outperforms all LPT methods, and this is true even for mesh sizes as large as the inter-particle distance. This test sets an upper limit on the ability of these methods to reproduce the clustering of halos, for the cases when these objects are reconstructed at the object-by-object level.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2017

Electronic Structure and Properties of Berkelium Iodates

The reaction of 249 Bk(OH) 4 with iodate under hydrothermal conditions results in the formation of Bk(IO 3 ) 3 as the major product with trace amounts of Bk(IO 3 ) 4 also crystallizing from the reaction mixture. The structure of Bk(IO 3 ) 3 consists of nine-coordinate Bk III cations that are bridged by iodate anions to yield layers that are isomorphous with those found for Am III , Cf III , and with lanthanides that possess similar ionic radii. Bk(IO 3 ) 4 was expected to adopt the same structure as M(IO 3 ) 4 (M = Ce, Np, Pu), but instead parallels the structural chemistry of the smaller Zr IV cation. Bk III –O and Bk IV –O bond lengths are shorter than anticipated and provide further support for a postcurium break in the actinide series. Photoluminescence and absorption spectra collected from single crystals of Bk(IO 3 ) 4 show evidence for doping with Bk III in these crystals. In addition to luminescence from Bk III in the Bk(IO 3 ) 4 crystals, a broad-band absorption feature is initially present that is similar to features observed in systems with intervalence charge transfer. However, the high-specific activity of 249 Bk ( t 1/2 = 320 d) causes oxidation of Bk III and only Bk IV is present after a few days with concomitant loss of both the BkIII luminescence and the broadband feature. The electronic structure of Bk(IO 3 ) 3 and Bk(IO 3 ) 4 were examined using a range of computational methods that include density functional theory both on clusters and on periodic structures, relativistic ab initio wave function calculations that incorporate spin–orbit coupling (CASSCF), and by a full-model Hamiltonian with spin–orbit coupling and Slater–Condon parameters (CONDON). Some of these methods provide evidence for an asymmetric ground state present in Bk IV that does not strictly adhere to Russel–Saunders coupling and Hund’s Rule even though it possesses a half-filled 5 f 7 shell. Multiple factors contribute to the asymmetry that include 5 f electrons being present in microstates that are not solely spin up, spin–orbit coupling induced mixing of low-lying excited states with the ground state, and covalency in the Bk IV –O bonds that distributes the 5f electrons onto the ligands. These factors are absent or diminished in other f 7 ions such as Gd III or Cm III .

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
NASA NTRS2019

Application of Machine Learning Techniques to Delay Tolerant Network Routing

This dissertation discusses several machine learning techniques to improve routing in delay tolerant networks (DTNs). These are networks in which there may be long one-way trip times, asymmetric links, high error rates, and deterministic as well as non-deterministic loss of contact between network nodes, such as interplanetary satellite networks, mobile ad hoc networks and wireless sensor networks. This work uses historical network statistics to train a multi-label classifier to predict reliable paths through the network. In addition, a clustering technique is used to predict future mobile node locations. Both of these techniques are used to reduce the consumption of resources such as network bandwidth, memory and data storage that is required by replication routing methods often used in opportunistic DTN environments. Thesis contributions include: an emulation tool chain developed to create a DTN test bed for machine learning, the network and software architecture for a machine learning based routing method, the development and implementation of classification and clustering techniques and performance evaluation in terms of machine learning and routing metrics.

Dudukovich, Rachel M.↗
DOE OSTI2018

Fluorescence Color by Data-Driven Design of Genomic Silver Clusters

DNA nucleobase sequence controls the size of DNA-stabilized silver clusters, leading to their well-known yet little understood sequence-tuned colors. The enormous space of possible DNA sequences for templating clusters has challenged the understanding of how sequence selects cluster properties and has limited the design of applications that employ these clusters. Here, we investigate the genomic role of DNA sequence for fluorescent silver clusters using a data-driven approach. Employing rapid parallel silver cluster synthesis and fluorimetry, we determine the fluorescence spectra of silver cluster products stabilized by 1432 distinct DNA oligomers. By applying pattern recognition algorithms to this large experimental data set, we discover certain DNA base patterns, or “motifs,” that correlate to silver clusters with similar fluorescence spectra. These motifs are employed in machine learning classifiers to predictively design DNA template sequences for specific fluorescence color bands. Our method improves selectivity of templates by 330% for silver clusters with peak emission wavelengths beyond 660 nm. The discovered base motifs also provide physical insights into how DNA sequence controls silver cluster size and color. Finally, this predictive design approach for color of DNA-stabilized silver clusters exhibits the potential of machine learning and data mining to increase the precision and efficiency of nanomaterials design, even for a soft-matter-inorganic hybrid system characterized by an extremely large parameter space.

59 BASIC BIOLOGICAL SCIENCES↗
DOE OSTI2017

In situ evolution of highly dispersed amorphous CoO x clusters for oxygen evolution reaction

Electrocatalytic water splitting is a key technique to produce hydrogen fuels, which can be considered as an efficient strategy to store renewable energy. Oxygen evolution reaction (OER) that occurs at the anode side requires a four-electron transfer under highly oxidizing conditions. OER has a large overpotential and therefore determines the overall efficiency. Certain electrocatalysts can efficiently help to improve the reaction kinetics. Owing to the high cost of precious metals such as Pt, Ru, and Ir, non-precious metal oxide catalysts have been vigorously investigated under alkaline conditions. Herein, we synthesized novel highly dispersed amorphous CoO x for the first time in the form of a cluster favorable to enhance the OER activity using a facile method via the air dielectric barrier discharge (DBD) plasma. Compared with the pristine biopolymer–cobalt complex, the amorphous CoO x cluster exhibits a much higher current density and a lower overpotential for OER, e.g., the overpotential of 290 mV at 10 mA cm -2 and the overpotential of only 350 mV at 300 mA cm -1 . The excellent electrocatalytic OER activity was attributed to the unsaturated catalytic sites on the amorphous CoO x cluster. In addition, we studied the reaction mechanism, and it was observed that pure O 2 DBD plasma could lead to the evolution of crystalline CoO x ; however, the presence of N 2 and O 2 in DBD plasma could ensure the facile evolution of amorphous CoO x clusters. This study provides a new strategy, therefore, to design amorphous materials for electrocatalysis and beyond.

29 ENERGY PLANNING, POLICY, AND ECONOMY↗
NASA NTRS1992

The void spectrum in two-dimensional numerical simulations of gravitational clustering

An algorithm for deriving a spectrum of void sizes from two-dimensional high-resolution numerical simulations of gravitational clustering is tested, and it is verified that it produces the correct results where those results can be anticipated. The method is used to study the growth of voids as clustering proceeds. It is found that the most stable indicator of the characteristic void 'size' in the simulations is the mean fractional area covered by voids of diameter d, in a density field smoothed at its correlation length. Very accurate scaling behavior is found in power-law numerical models as they evolve. Eventually, this scaling breaks down as the nonlinearity reaches larger scales. It is shown that this breakdown is a manifestation of the undesirable effect of boundary conditions on simulations, even with the very large dynamic range possible here. A simple criterion is suggested for deciding when simulations with modest large-scale power may systematically underestimate the frequency of larger voids.

Kauffmann, Guinevere↗
DOE OSTI2021

Three-dimensional paganica fault morphology obtained from hypocenter clustering (L'Aquila 2009 seismic sequence, Central Italy)

In seismic modelling, fault planes are normally assumed to be flat due to the lack of data which can constrain fault morphology. However, incorporating 3D fault morphology is important for modelling several phenomena, for example calculating mainshock induced stress changes. Here we utilize a data-analytical method to unveil the 3D rupture morphology of faults using unsupervised clustering techniques applied to earthquake hypocenters in seismic sequences. We apply this method to the 2009 L'Aquila seismic sequence which involved a M W 6.1 mainshock on April 6th. We use a dataset of about 50,000 relocated events, mostly microearthquakes, reaching magnitude of completeness equal to 0.7. Clustering distinguishes the earthquakes as occurring in three main clusters along with other minor fault segments. We then represent the morphology of the main Paganica fault system (responsible for the largest mainshock) using splines. This method shows promise as a step toward robustly and quickly obtaining 3D rupture morphologies where earthquake sequences have been monitored. The 3D model is presented interactively online, and the processing is presented in an interactive Jupyter Notebook (https://bit.ly/2MnCFdj).

58 GEOSCIENCES↗
DOE OSTI2024

Unleashed from constrained optimization: quantum computing for quantum chemistry employing generator coordinate inspired method

Hybrid quantum-classical approaches offer potential solutions to quantum chemistry problems, yet they often manifest as constrained optimization problems. Here, we explore the interconnection between constrained optimization and generalized eigenvalue problems through the Unitary Coupled Cluster (UCC) excitation generators. Inspired by the generator coordinate method, we employ these UCC excitation generators to construct non-orthogonal, overcomplete many-body bases, projecting the system Hamiltonian into an effective Hamiltonian, which bypasses issues such as barren plateaus that heuristic numerical minimizers often encountered in standard variational quantum eigensolver (VQE). Diverging from conventional quantum subspace expansion methods, we introduce an adaptive scheme that robustly constructs the many-body basis sets from a pool of the UCC excitation generators. This scheme supports the development of a hierarchical ADAPT quantum-classical strategy, enabling a balanced interplay between subspace expansion and ansatz optimization to address complex, strongly correlated quantum chemical systems cost-effectively, setting the stage for more advanced quantum simulations in chemistry.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2019

Selective oxidation of propane to propylene oxide

The invention provides a one pot method for generating propylene oxide, the method having the steps of contacting propane with catalyst clusters no greater than 30 atoms in the presence of oxygen for a time sufficient to directly convert the propane to the propylene oxide. The invented method eliminates the generation of intermediate compounds or intermediate reaction steps.

Vajda, Stefan↗
DOE OSTI2018

First Principles Prediction of Structure, Structure Selectivity, and Thermodynamic Stability under Realistic Conditions

Novel materials are often the enabler for new energy technologies. In ab-initio computational materials science, method are developed to predict the behavior of materials starting from the laws of physics, so that properties can be predicted before compounds have to be synthesized and tested. As such, a virtual materials laboratory can be constructed, saving time and money. The objectives of this program were to develop first-principles theory to predict the structure and thermodynamic stability of materials. Since its inception the program focused on the development of the cluster expansion to deal with the increased complexity of complex oxides. This research led to the incorporation of vibrational degrees of freedom in ab-initio thermodynamics, developed methods for multi-component cluster expansions, included the explicit configurational degrees of freedom of localized electrons, developed the formalism for stability in aqueous environments, and culminated in the first ever approach to produce exact ground state predictions of the cluster expansion. Many of these methods have been disseminated to the larger theory community through the Materials Project, pymatgen software, or individual codes. We summarize three of the main accomplishments.

36 MATERIALS SCIENCE↗