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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 1,189 records · Page 66
All sourcesNASA NTRSDOE OSTI
DOE OSTI2024

Producing two-dimensional dust clouds and clusters using a movable electrode for complex plasma and fundamental physics experiments

We report a Bidirectional Electrode Control Arm Assembly (BECAA) for precisely manipulating dust clouds levitated above the powered electrode in RF plasmas. The reported techniques allow the creation of perfectly 2D dust layers by eliminating off-plane particles by moving the electrode from outside the plasma chamber without altering the plasma conditions. Here, the tilting and moving of electrodes using BECAA also allows the precise and repeatable elimination of dust particles one by one to achieve any desired number of grains N without trial and error. Simultaneously acquired top and side view images of dust clusters show that they are perfectly planar or 2D. A demonstration of clusters with N = 1–28 without changing the plasma conditions is presented to show the utility of BECAA for complex plasma and statistical physics experimental design. Demonstration videos and 3D printable part files are available for easy reproduction and adaptation of this new method to repeatably produce 2D clusters in existing RF plasma chambers.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2023

Spectral Peak Enhancement by Combining Trusted Response Elements via Machine Learning (SPECTRE-ML) v0.8.0

SPECTRE-ML (Spectral Peak Enhancement by Combining Trusted Response Elements via Machine Learning) is a machine learning based program for finding optimal clusters of radiation detector segments (i.e., pixels or voxels) in order to improve spectral performance. It provides facilities for pre-processing and analyzing training datasets, running ML algorithms, and evaluating and visualizing outputs. SPECTRE-ML outperforms simpler ad-hoc segmentation methods such as uniform depth clusters, learning detector performance trends such as dead layers, edge effects, and gain shifts. Although extensible to arbitrary highly-segmented spectroscopic radiation detectors, SPECTRE-ML currently focuses on improving spectral performance in highly-segmented CdZnTe (CZT) detectors for International Atomic Energy Agency (IAEA) non-destructive assay (NDA) safeguards tasks.

Vavrek, Jayson↗
DOE OSTI2013

Cluster synchronization induced by one-node clusters in networks with asymmetric negative couplings

This paper deals with the problem of cluster synchronization in networks with asymmetric negative couplings. By decomposing the coupling matrix into three matrices, and employing Lyapunov function method, sufficient conditions are derived for cluster synchronization. The conditions show that the couplings of multi-node clusters from one-node clusters have beneficial effects on cluster synchronization. Based on the effects of the one-node clusters, an effective and universal control scheme is put forward for the first time. The obtained results may help us better understand the relation between cluster synchronization and cluster structures of the networks. The validity of the control scheme is confirmed through two numerical simulations, in a network with no cluster structure and in a scale-free network.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2024

Correlated pair ansatz with a binary tree structure

We develop an efficient algorithm to implement the recently introduced binary tree state (BTS) ansatz on a classical computer. BTS allows a simple approximation to permanents arising from the computationally intractable antisymmetric product of interacting geminals and respects size-consistency. We show how to compute BTS overlap and reduced density matrices efficiently. We also explore two routes for developing correlated BTS approaches: Jastrow coupled cluster on BTS and linear combinations of BT states. Here, the resulting methods show great promise in benchmark applications to the reduced Bardeen–Cooper–Schrieffer Hamiltonian and the one-dimensional XXZ Heisenberg Hamiltonian.

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

COSMOLOGICAL CONSTRAINTS FROM SUNYAEV-ZEL'DOVICH-SELECTED CLUSTERS WITH X-RAY OBSERVATIONS IN THE FIRST 178 deg{sup 2} OF THE SOUTH POLE TELESCOPE SURVEY

We use measurements from the South Pole Telescope (SPT) Sunyaev-Zel'dovich (SZ) cluster survey in combination with X-ray measurements to constrain cosmological parameters. We present a statistical method that fits for the scaling relations of the SZ and X-ray cluster observables with mass while jointly fitting for cosmology. The method is generalizable to multiple cluster observables, and self-consistently accounts for the effects of the cluster selection and uncertainties in cluster mass calibration on the derived cosmological constraints. We apply this method to a data set consisting of an SZ-selected catalog of 18 galaxy clusters at z > 0.3 from the first 178 deg{sup 2} of the 2500 deg{sup 2} SPT-SZ survey, with 14 clusters having X-ray observations from either Chandra or XMM-Newton. Assuming a spatially flat {Lambda}CDM cosmological model, we find the SPT cluster sample constrains {sigma}{sub 8}({Omega} {sub m}/0.25){sup 0.30} = 0.785 {+-} 0.037. In combination with measurements of the cosmic microwave background (CMB) power spectrum from the SPT and the seven-year Wilkinson Microwave Anisotropy Probe data, the SPT cluster sample constrains {sigma}{sub 8} = 0.795 {+-} 0.016 and {Omega} {sub m} = 0.255 {+-} 0.016, a factor of 1.5 improvement on each parameter over the CMB data alone. We consider several extensions beyond the {Lambda}CDM model by including the following as free parameters: the dark energy equation of state (w), the sum of the neutrino masses ({Sigma}m {sub {nu}}), the effective number of relativistic species (N {sub eff}), and a primordial non-Gaussianity (f {sub NL}). We find that adding the SPT cluster data significantly improves the constraints on w and {Sigma}m {sub {nu}} beyond those found when using measurements of the CMB, supernovae, baryon acoustic oscillations, and the Hubble constant. Considering each extension independently, we best constrain w = -0.973 {+-} 0.063 and the sum of neutrino masses {Sigma}m {sub {nu}} < 0.28 eV at 95% confidence, a factor of 1.25 and 1.4 improvement, respectively, over the constraints without clusters. Assuming a {Lambda}CDM model with a free N {sub eff} and {Sigma}m {sub {nu}}, we measure N {sub eff} = 3.91 {+-} 0.42 and constrain {Sigma}m {sub {nu}} < 0.63 eV at 95% confidence. We also use the SPT cluster sample to constrain f {sub NL} = -220 {+-} 317, consistent with zero primordial non-Gaussianity. Finally, we discuss the current systematic limitations due to the cluster mass calibration, and future improvements for the recently completed 2500 deg{sup 2} SPT-SZ survey. The survey has detected {approx}500 clusters with a median redshift of {approx}0.5 and a median mass of {approx}2.3 Multiplication-Sign 10{sup 14} M {sub Sun} h {sup -1} and, when combined with an improved cluster mass calibration and existing external cosmological data sets will significantly improve constraints on w.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2016

The Importance of Three-Body Interactions in Molecular Dynamics Simulations of Water with the Fragment Molecular Orbital Method

The analytic first derivative with respect to nuclear coordinates is formulated and implemented in the framework of the three-body fragment molecular orbital (FMO) method. The gradient has been derived and implemented for restricted Hartree-Fock, second-order Møller-Plesset perturbation, and density functional theories. The importance of the three-body fully analytic gradient is illustrated through the failure of the two-body FMO method during molecular dynamics simulations of a small water cluster. The parallel implementation of the fragment molecular orbital method, its parallel efficiency, and its scalability on the Blue Gene/Q architecture up to 262,144 CPU cores, are also discussed.

Pruitt, Spencer R.↗
DOE OSTI2023

Formation of the C 4 H n + ( n = 2–5) ions upon ionization of acetylene clusters in helium droplets

Infrared (IR) spectroscopy using ultracold helium nanodroplet matrices has proven to be a powerful method to interrogate encapsulated ions, molecules, and clusters. Due to the helium droplets’ high ionization potential, optical transparency, and ability to pick up dopant molecules, the droplets offer a unique modality to probe transient chemical species produced via photo- or electron impact ionization. Here, in this work, helium droplets were doped with acetylene molecules and ionized via electron impact. Ion-molecule reactions within the droplet volume yield larger carbo-cations that were studied via IR laser spectroscopy. This work is focused on cations containing four carbon atoms. The spectra of C 4 H 2 + , C 4 H 3 + , and C 4 H 5 + are dominated by diacetylene, vinylacetylene, and methylcyclopropene cations, respectively, which are the lowest energy isomers. On the other hand, the spectrum of C 4 H 4 + ions hints at the presence of several co-existing isomers, the identity of which remains to be elucidated.

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

CLASH: COMPLETE LENSING ANALYSIS OF THE LARGEST COSMIC LENS MACS J0717.5+3745 AND SURROUNDING STRUCTURES

The galaxy cluster MACS J0717.5+3745 (z = 0.55) is the largest known cosmic lens, with complex internal structures seen in deep X-ray, Sunyaev-Zel'dovich effect, and dynamical observations. We perform a combined weak- and strong-lensing analysis with wide-field BVR{sub c} i'z' Subaru/Suprime-Cam observations and 16-band Hubble Space Telescope observations taken as part of the Cluster Lensing And Supernova survey with Hubble. We find consistent weak distortion and magnification measurements of background galaxies and combine these signals to construct an optimally estimated radial mass profile of the cluster and its surrounding large-scale structure out to 5 Mpc h {sup –1}. We find consistency between strong-lensing and weak-lensing in the region where these independent data overlap, <500 kpc h {sup –1}. The two-dimensional weak-lensing map reveals a clear filamentary structure traced by distinct mass halos. We model the lensing shear field with nine halos, including the main cluster, corresponding to mass peaks detected above 2.5σ{sub κ}. The total mass of the cluster as determined by the different methods is M{sub vir} ≈ (2.8 ± 0.4) × 10{sup 15} M{sub ☉}. Although this is the most massive cluster known at z > 0.5, in terms of extreme value statistics, we conclude that the mass of MACS J0717.5+3745 by itself is not in serious tension with ΛCDM, representing only a ∼2σ departure above the maximum simulated halo mass at this redshift.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2019

Infrared Laser-Induced Isotope-Selective Dissociation of Molecular van der Waals (SF{sub 6}){sub m}Ar{sub n} Clusters

The results of studies on the isotope-selective dissociation of homogeneous and mixed van der Waals (SF{sub 6}){sub m}Ar{sub n} clusters induced by infrared laser radiation are presented. The method is based on the selective vibrational excitation of clusters by an infrared laser, which leads to their heating and dissociation. An experimental setup and procedure are described. The results of measurements of the efficiency and selectivity of cluster dissociation at different pressures and gas compositions above the nozzle, as well as various parameters of laser radiation, are presented. The dependences of the efficiency and selectivity of cluster dissociation on the frequency and power of the exciting laser radiation on the composition and pressure of gas above the nozzle, as well as on the distance of the irradiation zone of the particles on the nozzle exit are obtained. It is shown that the frequency of laser radiation and the composition and pressure of gas above the nozzle significantly affect the parameters of selective infrared dissociation of clusters. Experiments on isotope-selective dissociation of both homogeneous (SF{sub 6}){sub m} clusters and mixed (SF{sub 6}){sub m}Ar{sub n} clusters are performed. It was found that, with the dissociation of (SF{sub 6}){sub m}Ar{sub n} clusters, a rather high selectivity can be reached. Thus, in the case of an SF{sub 6}/Ar mixture at a pressure ratio of 1/200, for the selectivity of dissociation of ({sup 32}SF{sub 6}){sub 2} clusters with respect to {sup 34}SF{sub 6}{sup 32}SF{sub 6} clusters, the values ≥10–20 are obtained under conditions of irradiation by a beam on the 10P(32) laser line (at a frequency of 932.96 cm{sup –1}). Conditions are found when the values of efficiency and selectivity of dissociation of homogeneous (SF{sub 6}){sub m} clusters and mixed (SF{sub 6}){sub m}Ar{sub n} clusters are optimal.

74 ATOMIC AND MOLECULAR PHYSICS↗
NASA NTRS1994

Electron Correlation in 4-Component Relativistic Calculations

The full 4-component Dirac-Coulomb equation can nowadays be used in molecular calculations, The first step in solving this relativistic many-electron equation usually consists of solving the closed or open-shell Diarc-Fock equations. Like in non-relativistic calculations the outcome does not account for the effects of electron correlation. This can in principle be remedied by developing relativistic variants of electron correlation methods like Configuration Interaction or Coupled Cluster. In this talk the differences and similarities of such relativistic approaches as compared to non-relativistic methods will be reviewed. Results of Configuration Interaction calculations on the PtH molecule and on the MeF(sub 6, sup 2-) (Me= Co, Rh, Ir) complexes will be presented to give an impression of the kind of results that currently can be obtained.

Visscher, Luuk↗
DOE OSTI2022

CASM — A software package for first-principles based study of multicomponent crystalline solids

CASM is a software package that enables first-principles based studies of crystalline materials. It has been designed to treat coupled chemical, mechanical, vibrational, and magnetic degrees of freedom to determine ground state and finite temperature properties of crystals. The symmetry of the underlying parent crystal structure is used to enumerate perturbations of the parent crystal structure and generate derivative structures which can be input to first-principles calculations in order to explore the ground state energy landscape. CASM algorithmically constructs cluster expansions that fully couple discrete and continuous degrees of freedom, and generates highly efficient code to evaluate the cluster expansion basis functions. Widely used machine learning methods are integrated for fitting expansion coefficients to first-principle calculations. The fully parameterized cluster expansions can be combined with (kinetic) Monte Carlo methods to calculate finite temperature thermodynamic and kinetic properties. CASM Alloy Manager identifies distinct parent crystal structures in an alloy system, creating individual projects for each, and integrating the results. The integrated infrastructure facilitates the linkage between first-principles statistical mechanics predictions with higher length scale computational methods, such as phase field simulations. In conclusion, CASM projects are designed to be easy to share in repositories, to re-use, and to extend to include additional chemical species or types of degrees of freedom.

36 MATERIALS SCIENCE↗
DOE OSTI2017

Aces4: A Platform for Computational Chemistry Calculations with Extremely Large Block-Sparse Arrays

Aces4 is a parallel programming platform comprising a DSL for Computational Chemistry and its runtime system. It offers a convenient way to express parallelism together with extensive support for extremely large, possibly sparse, distributed arrays. It aids scientists in the creation of performant, scalable, massively parallel programs that can effectively take advantage of leadership class computing systems to address important scientific questions. Aces4 has enabled the development and implementation of new methods in electronic structure theory which are breaking new ground in their ability to perform highly accurate calculations on ever larger molecular systems. In this paper the design of Aces4, which is based on the the Super Instruction Architecture approach, is described. Experimental scaling results for Molecular Cluster Perturbation Theory, a new method enabled by Aces4, and CCSD, a widely used computational chemistry method are given.

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

Phonon localization in binary alloys with diagonal and off-diagonal disorder: A cluster Green's function approach

We report the development and application of a method for carrying out computational investigations of the effects of mass and force-constant (FC) disorder on phonon spectra. The method is based on the recently developed typical medium dynamical cluster approach, which is a Green's function approach. Excellent quantitative agreement with previous exact diagonalization results establishes the veracity of the method. Application of the method to a model system of binary mass and an FC-disordered system leads to several findings. A narrow resonance, significantly below the van Hove singularity, that has been termed the boson peak, is seen to emerge for low soft particle concentrations. We show, using the typical phonon spectrum, that the states constituting the boson peak cross over from being completely localized to being extended as a function of increasing soft particle concentration. In general, an interplay of mass and FC disorder is found to be cooperative in nature, enhancing phonon localization over all frequencies. However, for a certain range of frequencies, and depending on material parameters, FC disorder can delocalize the states that were localized by mass disorder, and vice versa. Modeling vacancies as weakly bonded sites with vanishing mass, we find that vacancies, even at very low concentrations, are extremely effective in localizing phonons. Thus, inducing vacancies is proposed as a promising route for efficient thermoelectrics. Lastly, we use model parameters corresponding to the alloy system, Ni 1- x Pt x , and we show that mass disorder alone is insufficient to explain the pseudogap in the phonon spectrum; the concomitant presence of FC disorder is necessary.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
NASA NTRS2006

Image-Subtraction Photometry of Variable Stars in the Globular Clusters NGC 6388 and NGC 6441

We have applied Alard's image subtraction method (ISIS v2.1) to the observations of the globular clusters NGC 6388 and NGC 6441 previously analyzed using standard photometric techniques (DAOPHOT, ALLFRAME). In this reanalysis of observations obtained at CTIO, besides recovering the variables previously detected on the basis of our ground-based images, we have also been able to recover most of the RR Lyrae variables previously detected only in the analysis of Hubble Space Telescope WFPC2 observations of the inner region of NGC 6441. In addition, we report five possible new variables not found in the analysis of the EST observations of NGC 6441. This dramatically illustrates the capabilities of image subtraction techniques applied to ground-based data to recover variables in extremely crowded fields. We have also detected twelve new variables and six possible variables in NGC 6388 not found in our previous groundbased studies. Revised mean periods for RRab stars in NGC 6388 and NGC 6441 are 0.676 day and 0.756 day, respectively. These values are among the largest known for any galactic globular cluster. Additional probable type II Cepheids were identified in NGC 6388, confirming its status as a metal-rich globular cluster rich in Cepheids.

Corwin, Michael T.↗
DOE OSTI2021

Core Mass Estimates in Strong Lensing Galaxy Clusters Using a Single-halo Lens Model

The core mass of galaxy clusters is an important probe of structure formation. Here we evaluate the use of a single-halo model (SHM) as an efficient method to estimate the strong lensing cluster core mass, testing it with ray-traced images from the Outer Rim simulation. Unlike detailed lens models, the SHM represents the cluster mass distribution with a single halo and can be automatically generated from the measured lensing constraints. In this work we find that the projected core mass estimated with this method, $M_{\text{SHM}}$, has a scatter of 8.52% and a bias of 0.90% compared to the "true" mass within the same aperture. Our analysis shows no systematic correlation between the scatter or bias and the lens-source system properties. The bias and scatter can be reduced to 3.26% and 0.34%, respectively, by excluding models that fail a visual inspection test. We find that the SHM success depends on the lensing geometry, with single giant arc configurations accounting for most of the failed cases due to their limiting constraining power. When excluding such cases, we measure a scatter and bias of 3.88% and 0.84%, respectively. Finally, we find that when the source redshift is unknown, the model-predicted redshifts are overestimated, and the $M_{\text{SHM}}$ is underestimated by a few percent, highlighting the importance of securing spectroscopic redshifts of background sources. Our analysis provides a quantitative characterization of $M_{\text{SHM}}$, enabling its efficient use as a tool to estimate the strong lensing cluster core masses in the large samples, expected from current and future surveys.

79 ASTRONOMY AND ASTROPHYSICS↗
NASA NTRS2010

Lift-Off Acoustics Prediction of Clustered Rocket Engines in the Near Field

This slide presentation presents a method of predicting acoustics during lift-off of the clustered rocket engines in the near field. Included is a definition of the near field, and the use of deflectors and shielding. There is discussion about the use of PAD, a software system designed to calculate the acoustic levels from the lift of of clustered rocket enginee, including updates to extend the calculation to directivity, water suppression, and clustered nozzles.

Vu, Bruce↗
DOE OSTI2022

Beyond Energy Efficiency: A clustering approach to embed demand flexibility into building energy benchmarking

The intermittency of carbon-free renewables and the demand changes associated with the widespread push for electrifying the transportation and building sectors provides an opportunity for buildings to go beyond energy efficiency and push towards providing demand flexibility to the electricity grid. The duality of energy efficiency and demand flexibility is necessary for success in a sustainable and reliable energy transition. Current building energy benchmarking models are limited in their ability to integrate concepts of demand flexibility and/or utilize granular smart meter data. Thus, current benchmarking methods are focused annual energy usage and fail to incorporate how the time of use of energy consumption impacts emissions in a quickly changing energy grid. Without a more comprehensive view of energy usage and associated real-time emissions, current benchmarking methods are unlikely to realize the full decarbonization potential of buildings. New emerging data streams provide an opportunity to develop a new generation of benchmarking energy models that embed dimensions of energy efficiency, grid interactivity, and demand flexibility into their analysis. In this paper, we propose a four-step method for embedding grid interactivity and demand flexibility into building benchmarking models that utilizes emerging building and time-series electricity data streams. We first engineer features to produce a mix-type dataset that encompasses many attributes of grid-interactive and efficient buildings, and then we apply K-medoids using Gower's Distance to produce peer-group clusters. We apply the method to a case study of 306 primary and secondary schools in southern California, USA. The results show that the method effectively clusters buildings by attributes of demand flexibility and energy efficiency. The clustering results reveal patterns in inefficient building operations and demand inflexibility at the building peer group level. In conclusion, the interpretation of clusters can serve as an integrated energy efficiency and demand flexibility benchmarking model and inform performance-specific policy targeting for buildings that go beyond traditional efficiency measures.

24 POWER TRANSMISSION AND DISTRIBUTION↗
NASA NTRS1991

The correlation function of galaxy ellipticities produced by gravitational lensing

The correlation of galaxy ellipticities produced by gravitational lensing is calculated as a function of the power spectrum of density fluctuations in the universe by generalizing an analytical method developed by Gunn (1967). The method is applied to a model where identical objects with spherically symmetric density profiles are randomly laid down in space, and to the cold dark matter model. The possibility of detecting this correlation is discussed. Although an ellipticity correlation can also be caused by an intrinsic alignment of the axes of galaxies belonging to a cluster or a supercluster, a method is suggested by which one type of correlation can be distinguished from another. The advantage of this ellipticity correlation is that it is one of the few astronomical observations that can directly probe large-scale mass fluctuations in the universe.

Miralda-Escude, Jordi↗