Search NASA⌕ Search

SEARCH · Search NASA

Results for “cluster methods”

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.

Quote a phrase for an exact phrase match. Source license links do not imply unrestricted reuse.

At least 973 records · Page 54
All sourcesNASA NTRSDOE OSTI
DOE OSTI2023

Local Chemical Clustering Enabled Ultrahigh Capacitive Energy Storage in Pb-Free Relaxors

Designing Pb-free relaxors with both a high capacitive energy density (W rec ) and high storage efficiency (η) remains a remarkable challenge for cutting-edge pulsed power technologies. Local compositional heterogeneity is crucial for achieving complex polar structure in solid solution relaxors, but its role in optimizing energy storage properties is often overlooked. Here, in this paper, we report that an exceptionally high W rec of 15.2 J cm –3 along with an ultrahigh η of 91% can be achieved through designing local chemical clustering in Bi 0.5 Na 0.5 TiO 3 –BaTiO 3 -based relaxors. A three-dimensional atomistic model derived from neutron/X-ray total scattering combined with reverse Monte Carlo method reveals the presence of subnanometer scale clustering of Bi, Na, and Ba, which host differentiated polar displacements, and confirming the prediction by density functional theory calculations. This leads to a polar state with small polar clusters and strong length and direction fluctuations in unit-cell polar vectors, thus manifesting improved high-field polarizability, steadily reduced hysteresis, and high breakdown strength macroscopically. The favorable polar structure features also result in a unique field-increased η, excellent stability, and superior discharge capacity. Our work demonstrates that the hidden local chemical order exerts a significant impact on the polarization characteristic of relaxors, and can be exploited for accessing superior energy storage performance.

25 ENERGY STORAGE↗
NASA NTRS2005

Seeing Red and Shooting Blanks: Study of Red Quasars and Blank X-Ray Sources

A major paper describing the technique and providing a list of 'blanks' was published in the Astrophysical Journal (abstract below). The results revealed a fascinating trove of novel X-ray sources: high redshift clusters of galaxies found efficiently; X-ray absorbed, optically clean AGN, which may be the bright prototypes of Chandra Deep Survey sources; and several with a still unknown nature. Recent XMM-Newton results confirm the existence of this class of X-ray source with much refined positions. During the first year of this project we have made a major discovery. The second 'blanks' X-ray source observed with Chandra was found to be extended. Using Chandra data and ground-based R and K band imaging we estimated this to be a high redshift cluster of galaxies with z approx. 0.85. Spectroscopy agrees with this estimate (z=0.89). This success shows that our method of hunting down 'blank' field X-ray sources is a highly efficient method of finding the otherwise elusive high redshift clusters. With extensive follow-up we should be able to use 'blanks' to make cosmological tests. The paper is now in press in the Astrophysical Journal (abstract below.) The other Chandra source is point-like, showing that there are a variety of 'blank' source types. Other follow-up observations with XMM-Newton, and (newly approved in cycle 2) with Chandra are eagerly awaited. A follow-up paper uses a large amount of supporting data for the remaining blanks. A combination of ROSAT, Chandra and ground based data convincingly identified one of the blanks as a Ultra-luminous X-ray source (ULX) in a spiral galaxy (abstract below). This program resulted in 3 refereed papers in major journals, 4 conference proceedings and a significant fraction of the PhD thesis of Dr. Ilaria Cagnoni. Details of the publications are given.

Oliversen, Ronald↗
NASA NTRS1996

Hyperbolic Methods for Surface and Field Grid Generation

This chapter describes the use of hyperbolic partial differential equation methods for structured surface grid generation and field grid generation. While the surface grid generation equations are inherently three dimensional, the field grid generation equations can be formulated in two or three dimensions. The governing equations are derived from orthogonality relations and cell area/volume constraints; and are solved numerically by marching from an initial curve or surface. The marching step size and marching distance can be prescribedly the user. Exact specifications of the side and outer boundaries are not possible with a one sweep marching scheme but limited control is achievable. Excellent orthogonality and grid clustering characteristics are provided by hyperbolic methods with one to two orders of magnitude savings in time over typical elliptic methods. Since hyperbolic grid generation methods do not require the exact specifications of the side and outer boundaries of a grid, these methods are particularly well suited for the overlapping grid approach for solving problems on complex configurations. Grid generation software based on hyperbolic methods and their applications on several complex configurations will be described.

Chan, William M.↗
DOE OSTI2021

Alpha Shape Analysis (ASA) Framework for Post- Clustering Property Determination in Atom Probe Tomographic Data

While application of clustering algorithms to atom probe tomography data have enabled quantification of solute clusters in terms of number density, size, and subcomposition there exist other properties (e.g., volume, surface area, and composition) that are better determined by defining an interface between the cluster and the surrounding matrix. The limitation in composition results from an ion selection step where the expected matrix ion types are omitted from the cluster search algorithm to enhance the contrast between the matrix and cluster and to reduce the complexity of the search. Previously, composition determination within solute clusters has utilized a secondary envelopment and erosion step on top of conventional methods such as maximum separation. In this work, we present a novel stochastic method that combines the particle identification fidelity of a conventional clustering algorithm with the analytical flexibility of mesh-based approaches through the generation of alpha shapes for each identified cluster. Furthermore, the corresponding mesh accounts for concave components of the clusters and determines the volume and surface area of the clusters; additionally, the mesh boundary is utilized to update the total composition according to the internal ions.

42 ENGINEERING↗
DOE OSTI2019

Materials data analytics for 9% Cr family steel

A materials data analytics (MDA) methodology was developed in this study to evaluate publicly available information on 9% Cr family steel and to handle nonlinear relationships and the sparsity in materials data for this alloy class. The overarching goal is to accelerate the design process as well as to reduce the time and expense associated with qualification testing of new alloys for fossil energy applications. Data entries in the analyzed data set for 82 iron–base alloy compositions, several processing parameters, and results of tensile mechanical tests selected for this study were arranged in 34 columns by 915 rows. While detailed microstructural information was not available, it is assumed that the compositional space for the 9 to 12% Cr steels is limited such that all data entries have a tempered martensitic microstructure during service. Establishing a hierarchy of first–order trends in the publicly available data requires the MDA to filter out the biases. Complexity of the phase transformations and microstructure evolution in the multicomponent alloys (using 21 chemical elements) with major influence on mechanical properties, leads to inefficiency in direct application of unbiased linear regression across the entire data space. To address the nonlinearity, analyses of tensile data were performed in composition–based clusters. Clusters corresponding to moderately frequent patterns and maximized information gain were further refined by using p–norm distance measures, matching the alloy classification groups adopted by industry. Lastly, the evolutionary method of propagating an ensemble of competing cluster–based models proved to be a viable option in dealing with scarce, multidimensional data.

36 MATERIALS SCIENCE↗
DOE OSTI2021

Unitary coupled-cluster based self-consistent polarization propagator theory: A quadratic unitary coupled-cluster singles and doubles scheme

The development of a quadratic unitary coupled-cluster singles and doubles (qUCCSD) based self-consistent polarization propagator method is reported here. We present a simple strategy for truncating the commutator expansion of the unitary version of coupled-cluster transformed Hamiltonian $\bar{H}$. The qUCCSD method for the electronic ground state includes up to double commutators for the amplitude equations and up to cubic commutators for the energy expression. The qUCCSD excited-state eigenvalue equations include up to double commutators for the singles–singles block of $\bar{H}$, single commutators for the singles–doubles and doubles–singles blocks, and the bare Hamiltonian for the doubles–doubles block. Benchmark qUCCSD calculations of the ground-state properties and excitation energies for representative molecules demonstrate significant improvement of the accuracy and robustness over the previous UCC3 scheme derived using Møller–Plesset perturbation theory.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
NASA NTRS1995

Ab Initio Studies of Fluorine and Chlorine Oxide and Nitrogen Oxide Species of Interest in Stratospheric Chemistry

The quality of fundamental vibrational frequencies determined using the CCSD(T) method (singles and doubles coupled-cluster theory plus a perturbational estimate of the effects of connected triple excitations) is shown to be very good, usually predicting band centers to within plus or minus 8 per centimeter. This approach is applied to several molecules of interest in atmospheric chemistry, such as HNO, cis-FONO, cis-ClONO, and ClOOH. The HNO molecule displays a large and unusual anharmonicity in the H-N stretch. For the calculation of ultraviolet (UV) spectra, the linear response CCSD (LRCCSD) approach (which is equivalent to EOM-CCSD) has been shown to yield vertical excitation energies that are accurate to approximately equal to 0.1 eV for singly excited electronic states. This method together with more approximate methods is used to examine the UV spectra of several molecules important in stratospheric chemistry, including HOCl, Cl2O, ClONO2, HONO2, ClOOCl, ClOOH, and HOOH.

Lee, Timothy J.↗
DOE OSTI2023

The cosmic waltz of Coma Berenices and Latyshev 2 (Group X)

Context. Open clusters (OCs) are fundamental benchmarks where theories of star formation and stellar evolution can be tested and validated. Coma Berenices (Coma Ber) and Latyshev 2 (Group X) are the second and third OCs closest to the Sun, making them excellent targets to search for low-mass stars and ultra-cool dwarfs. In addition, this pair will experience a flyby in 10–16 Myr, making it a benchmark to test pair interactions of OCs. Aims. We aim to analyse the membership, luminosity, mass, phase-space (i.e. positions and velocities), and energy distributions for Coma Ber and Latyshev 2 and test the hypothesis of the mixing of their populations at the encounter time. Methods. We developed a new phase-space membership methodology and applied it to Gaia data. With the recovered members, we inferred the phase-space, luminosity, and mass distributions using publicly available Bayesian inference codes. Then, with a publicly available orbit integration code and members’ positions and velocities, we integrated their orbits 20 Myr into the future. Results. In Coma Ber, we identified 302 candidate members distributed in the core and tidal tails. The tails are dynamically cold and asymmetrically populated. The stellar system called Group X is made of two structures: the disrupted OC Latyshev 2 (186 candidate members) and a loose stellar association called Mecayotl 1 (146 candidate members), and both of them will fly by Coma Ber in 11.3 ± 0.5 Myr and 14.0 ± 0.6 Myr, respectively, and each other in 8.1 ± 1.3 Myr. Conclusions. We study the dynamical properties of the core and tails of Coma Ber and also confirm the existence of the OC Latyshev 2 and its neighbour stellar association Mecayotl 1. Although these three systems will experience encounters, we find no evidence supporting the mixing of their populations.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2021

ORCA: Outlier detection and Robust Clustering for Attributed graphs

Here, a framework is proposed to simultaneously cluster objects and detect anomalies in attributed graph data. Our objective function along with the carefully constructed constraints promotes interpretability of both the clustering and anomaly detection components, as well as scalability of our method. In addition, we developed an algorithm called Outlier detection and Robust Clustering for Attributed graphs (ORCA) within this framework. ORCA is fast and convergent under mild conditions, produces high quality clustering results, and discovers anomalies that can be mapped back naturally to the features of the input data. The efficacy and efficiency of ORCA is demonstrated on real world datasets against multiple state-of-the-art techniques.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2017

Energy landscape of ZnO clusters and low-density polymorphs

In this paper, we report on an extensive study of ZnO materials with cagelike motifs in clusters and bulk phases through structural searches using the minima hopping method. A novel putative ground state was discovered for the (ZnO) 32 cluster with a tubelike structure, closely related to the previously reported (ZnO) 24 ground-state cage geometry. Furthermore, the effect of ionization on the geometries and energetic ordering of (ZnO) n clusters with n=3–10,12 was studied by directly sampling the energy landscape of the ionized system. Our results indicate that the transition from ring and planar structures to three-dimensional cages occurs at larger cluster sizes than in the neutral system. Inspired by the bottom-up design philosophy and the predominance of cagelike structures in medium-sized clusters, a search for crystalline ZnO was conducted aimed specifically at low-density polymorphs, resulting in the discovery of 57 novel metastable phases. The voids in these low-density materials closely resemble the hollow cage structures of small (ZnO) n /(ZnO)$^+_n$ clusters with n < 16. Analogous to clathrate materials, these voids could serve to accommodate guest atoms to tailor the materials properties for various applications.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2024

Modeling Clustered DNA Damage by Ionizing Radiation Using Multinomial Damage Probabilities and Energy Imparted Spectra

Simple and complex clustered DNA damage represent the critical initial damage caused by radiation. In this paper, a multinomial probability model of clustered damage is developed with probabilities dependent on the energy imparted to DNA and surrounding water molecules. The model consists of four probabilities: (A) direct damage of sugar-phosphate moieties leading to SSB, (B) OH− radical formation with subsequent SSB and BD formation, (C) direct damage to DNA bases, and (D) energy imparted to histone proteins and other molecules in a volume not leading to SSB or BD. These probabilities are augmented by introducing probabilities for the relative location of SSB using a ≤10 bp criteria for a double-strand break (DSB) and for the possible success of a radical attack that leads to SSB or BD. Model predictions for electrons, 4He, and 12C ions are compared to the experimental data and show good agreement. Thus, the developed model allows an accurate and rapid computational method to predict simple and complex clustered DNA damage as a function of radiation quality and to explore the resulting challenges to DNA repair.

Biochemistry & Molecular Biology↗
NASA NTRS2010

The Atacama Cosmology Telescope (ACT): Beam Profiles and First SZ Cluster Maps

The Atacama Cosmology Telescope (ACT) is currently observing the cosmic microwave background with arcminute resolution at 148 GHz, 218 GHz, and 277 GHz, In this paper, we present ACT's first results. Data have been analyzed using a maximum-likelihood map-making method which uses B-splines to model and remove the atmospheric signal. It has been used to make high-precision beam maps from which we determine the experiment's window functions, This beam information directly impacts all subsequent analyses of the data. We also used the method to map a sample of galaxy clusters via the Sunyaev-Ze1'dovich (SZ) effect, and show five clusters previously detected with X-ray or SZ observations, We provide integrated Compton-y measurements for each cluster. Of particular interest is our detection of the z = 0.44 component of A3128 and our current non-detection of the low-redshift part, providing strong evidence that the further cluster is more massive as suggested by X-ray measurements. This is a compelling example of the redshift-independent mass selection of the SZ effect.

Hincks, A. D.↗
DOE OSTI2025

Impact of solvation on the electronic resonances in uracil

Interactions of low-energy electrons with the DNA and RNA nucleobases are known to form metastable states, known as electronic resonances. In this work, we study electron attachment to solvated uracil, an RNA nucleobase, using the orbital stabilization method at the Equation of Motion-Coupled Cluster for Electron Affinities with Singles and Doubles (EOM-EA-CCSD) level of theory with the Effective Fragment Potential (EFP) solvation method. We benchmarked the approach using multireference methods, as well as by comparing EFP and full quantum calculations. The impact of solvation on the first one particle (1p) shape resonance, formed by electron attachment to the π* LUMO orbital, as well as the first two particle one hole (2p1h) resonance, formed by electron attachment to neutral uracil's π–π* excited state, was investigated. We used molecular dynamics simulations for solvent configurations and applied charge stabilization technique-based biased sampling to procure configurations adequate to cover the entire range of the electron attachment energy distribution. The electron attachment energy in solution is found to be distributed over a wide range of energies, between 4.6 eV to 6.8 eV for the 2p1h resonance, and between −0.1 eV to 2 eV for the 1p resonance. The solvent effects were similar for the two resonances, indicating that the exact electron density of the state is not as important as the solvent configurations. Multireference calculations extended the findings showing that solvation effects are similar for the lowest four resonances, further indicating that the specific solute electron density is not as important, but rather the water configurations play the most important role in solvation effects. Lastly, by comparing bulk solvation to clusters of uracil with a few water molecules around it, we find that the impact of microsolvation is very different from that of bulk solvation.

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

A simplified framework for prediction of sensor network coverage in real-time structural health monitoring of plate-like structures

In this article, the coverage area prediction of piezoelectric sensor network for detecting a specific type of under-surface crack in plate-like structures is addressed. In particular, this article proposes a simplified framework to estimate the coverage of any given sensor network arrangement when a critical defect is known. Based on numerical results from finite element methods (FEM), a simplified framework to estimate coverage area of any given network arrangement is developed. Using such a simplified framework, one can avoid time-consuming procedure of evaluating numerous FEM models in estimating sensor network coverage. Back-scatter fields of partial cracks are estimated using a proposed function, whose parameters are estimated from the results of a limited number of FEM simulations. The proposed function efficiently predicts the back-scattered field of any combination of transmitters and receivers for a given crack geometry. Superposition is used to estimate the coverage area of an arbitrary piezoelectric (e.g., PZT) sensor network. It is shown that the coverage area of a sensor network depends on both sensor network geometry and defect properties (e.g., crack inclination) and it is not necessarily a linear function of the number of sensors. Furthermore, it is shown that the network arrangement has an important effect on the geometry of the coverage area. Experimental results of a network of 14 PZTs in two clusters confirm the accuracy of the method.

Engineering↗
NASA NTRS1977

Simplified clustering of nonorthogonal grids generated by elliptic partial differential equations

A simple clustering transformation is combined with the Thompson, Thames, and Mastin (TTM) method of generating computational grids to produce controlled mesh spacings. For various practical grids, the resulting hybrid scheme is easier to apply than the inhomogeneous clustering terms included in the TTM method for this purpose. The technique is illustrated in application to airfoil problems, and listings of a FORTRAN computer code for this usage are included.

Sorenson, R. L.↗
NASA NTRS1994

A grid generation and flow solution method for the Euler equations on unstructured grids

A grid generation and flow solution algorithm for the Euler equations on unstructured grids is presented. The grid generation scheme utilizes Delaunay triangulation and self-generates the field points for the mesh based on cell aspect ratios and allows for clustering near solid surfaces. The flow solution method is an implicit algorithm in which the linear set of equations arising at each time step is solved using a Gauss Seidel procedure which is completely vectorizable. In addition, a study is conducted to examine the number of subiterations required for good convergence of the overall algorithm. Grid generation results are shown in two dimensions for a National Advisory Committee for Aeronautics (NACA) 0012 airfoil as well as a two-element configuration. Flow solution results are shown for two-dimensional flow over the NACA 0012 airfoil and for a two-element configuration in which the solution has been obtained through an adaptation procedure and compared to an exact solution. Preliminary three-dimensional results are also shown in which subsonic flow over a business jet is computed.

Anderson, W. Kyle↗
DOE OSTI2019

The Poisson–Boltzmann model for implicit solvation of electrolyte solutions: Quantum chemical implementation and assessment via Sechenov coefficients

Here, we present the theory and implementation of a Poisson-Boltzmann implicit solvation model for electrolyte solutions. This model can be combined with arbitrary electronic structure methods that provide an accurate charge density of the solute. A hierarchy of approximations for this model includes a linear approximation for weak electrostatic potentials, finite size of the mobile electrolyte ions, and a Stern-layer correction. Recasting the Poisson-Boltzmann equations into Euler-Lagrange equations then significantly simplifies the derivation of the free energy of solvation for these approximate models. The parameters of the model are either fit directly to experimental observables-e.g., the finite ion size-or optimized for agreement with experimental results. Experimental data for this optimization are available in the form of Sechenov coefficients that describe the linear dependence of the salting-out effect of solutes with respect to the electrolyte concentration. In the final part, we rationalize the qualitative disagreement of the finite ion size modification to the Poisson-Boltzmann model with experimental observations by taking into account the electrolyte concentration dependence of the Stern layer. A route toward a revised model that captures the experimental observations while including the finite ion size effects is then outlined. This implementation paves the way for the study of electrochemical and electrocatalytic processes of molecules and cluster models with accurate electronic structure methods.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2025

Exact closed-form unitary transformations of fermionic operators

Unitary transformations play a fundamental role in many-body physics, and except for special cases, they are not expressible in closed form. We present closed-form expressions for unitary transformations generated by a single fermionic operator for Hermitian and anti-Hermitian generators. We demonstrate the usefulness of these expressions in formal analyses of unitary transformations and numerical applications to Hamiltonian downfolding in quantum computing and Heisenberg dynamics. Furthermore, this work paves the way for new analytical treatments of unitary transformations and numerical many-body methods for fermions.

74 ATOMIC AND MOLECULAR PHYSICS↗