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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
DOE OSTI2018

Brome isotope selective control of CF{sub 3}Br molecule clustering by IR laser radiation in gas-dynamic expansion of CF{sub 3}Br – Ar mixture

We report the results of research on the experimental control of CF{sub 3}Br molecule clustering under gas-dynamic expansion of the CF{sub 3}Br – Ar mixture at a nozzle exit by using IR laser radiation. A cw CO{sub 2} laser is used for exciting molecules and clusters in the beam and a time-of-flight mass-spectrometer with laser UV ionisation of particles for their detection. The parameters of the gas above the nozzle are determined (compositions and pressure) at which intensive molecule clustering occurs. It is found that in the case of the CF{sub 3}Br gas without carrier when the pressure P{sub 0} above the nozzle does not exceed 4 atm, molecular clusters actually are not generated in the beam. If the gas mixture of CF{sub 3}Br with argon is used at a pressure ratio 1 : N, where N ⩾ 3, and the total pressure above the nozzle is P{sub 0} ⩾ 2 atm, then there occurs molecule clustering. We study the dependences of the efficiency of suppressing the molecule clustering on parameters of the exciting pulse, gas parameters above the nozzle, and on a distance of the molecule irradiation zone from the nozzle exit section. It is shown that in the case of resonant vibrational excitation of gas-dynamically cooled CF{sub 3}Br molecules at the nozzle exit one can realise isotope-selective suppression of molecule clustering with respect to bromine isotopes. With the CF{sub 3}Br – Ar mixtures having the pressure ratio 1 : 3 and 1 : 15, the enrichment factors obtained with respect to bromine isotopes are k{sub enr} ≈ 1.05 ± 0.005 and k{sub enr} ≈ 1.06 ± 0.007, respectively, under jet irradiation by laser emission in the 9R(30) line (1084.635 cm{sup −1}). The results obtained let us assume that this method can be used to control clustering of molecules comprising heavy element isotopes, which have a small isotopic shift in IR absorption spectra. (paper)

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2026

Spatially Accelerated Winding Numbers for Curved Geometry

The generalized winding number (GWN) is a scalar field that supports robust containment queries on curved geometry, including non-watertight, overlapping, and nested boundary representations. While queries can be easily parallelized over samples, direct evaluation on parametric curves and surfaces remains costly for large and complex models. Fast, state-of-the-art GWN approaches leverage a spatial index to approximate the GWN, typically coupled with a Taylor expansion which approximates the GWN contribution for far clusters of geometric primitives. However, such methods operate only on discrete inputs such as triangle meshes and point clouds, and would introduce containment errors near boundaries if applied to curved input. We extend support for fast GWN evaluation over arbitrary collections of NURBS curves in 2D and trimmed NURBS patches in 3D via a Bounding Volume Hierarchy that stores efficiently precomputed moment data in the hierarchy nodes. When querying the hierarchy, approximations for far clusters are used alongside direct evaluation for nearby NURBS primitives, achieving sub-linear complexity while preserving the geometric features in the vicinity of the query point. Central to our performance improvements is an adaptive subdivision strategy for NURBS primitives during a preprocessing phase, creating better spatial partitions while retaining the same accuracy for containment decisions as a direct evaluation. We demonstrate the performance and accuracy of our approach across a large collection of 2D and 3D datasets.

Computer science↗
NASA NTRS1991

Structured background grids for generation of unstructured grids by advancing front method

A new method of background grid construction is introduced for generation of unstructured tetrahedral grids using the advancing-front technique. Unlike the conventional triangular/tetrahedral background grids which are difficult to construct and usually inadequate in performance, the new method exploits the simplicity of uniform Cartesian meshes and provides grids of better quality. The approach is analogous to solving a steady-state heat conduction problem with discrete heat sources. The spacing parameters of grid points are distributed over the nodes of a Cartesian background grid by interpolating from a few prescribed sources and solving a Poisson equation. To increase the control over the grid point distribution, a directional clustering approach is used. The new method is convenient to use and provides better grid quality and flexibility. Sample results are presented to demonstrate the power of the method.

Pirzadeh, Shahyar↗
DOE OSTI2026

BiG-SCAPE 2.0 and BiG-SLiCE 2.0: scalable, accurate and interactive sequence clustering of metabolic gene clusters

Microbial metabolic gene clusters encode the biosynthesis or catabolism of metabolites that facilitate ecological specialization, mediate microbiome interactions and constitute a major source of medicines and crop protection agents. Here, we present BiG-SCAPE and BiG-SLiCE 2.0, next-generation methods that facilitate scalable, accurate and interactive gene cluster analyses. BiG-SCAPE 2.0 updates its classification, alignment methods, and visualizations, enabling more accurate analysis, up to 8x faster runtimes and halved memory requirements. BiG-SLiCE 2.0 updates its distance metric, pHMM database, and classification logic, resulting in increased sensitivity nearing that of BiG-SCAPE. Analysis of 260,630 biosynthetic gene clusters from publicly available genomes reveals that both tools generate concurring estimates of gene cluster diversity, thus providing significantly extended methodological support for recent evidence indicating that the vast majority of natural product diversity remains unexplored. Together, these updates will facilitate global genome mining efforts for natural product discovery and microbiome analyses scalable with current data sizes.

Draisma, Arjan [Wageningen University & Research (↗
DOE OSTI2015

Galaxy Cluster Mass Reconstruction Project - II. Quantifying scatter and bias using contrasting mock catalogues

Our paper is the second in a series in which we perform an extensive comparison of various galaxy-based cluster mass estimation techniques that utilize the positions, velocities and colours of galaxies. Our aim is to quantify the scatter, systematic bias and completeness of cluster masses derived from a diverse set of 25 galaxy-based methods using two contrasting mock galaxy catalogues based on a sophisticated halo occupation model and a semi-analytic model. Analysing 968 clusters, we find a wide range in the rms errors in log M200c delivered by the different methods (0.18–1.08 dex, i.e. a factor of ~1.5–12), with abundance-matching and richness methods providing the best results, irrespective of the input model assumptions. In addition, certain methods produce a significant number of catastrophic cases where the mass is under- or overestimated by a factor greater than 10. Given the steeply falling high-mass end of the cluster mass function, we recommend that richness- or abundance-matching-based methods are used in conjunction with these methods as a sanity check for studies selecting high-mass clusters. We also see a stronger correlation of the recovered to input number of galaxies for both catalogues in comparison with the group/cluster mass, however, this does not guarantee that the correct member galaxies are being selected. Finally, we did not observe significantly higher scatter for either mock galaxy catalogues. These results have implications for cosmological analyses that utilize the masses, richnesses, or abundances of clusters, which have different uncertainties when different methods are used.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2015

In-Memory Graph Databases for Web-Scale Data

RDF databases have emerged as one of the most relevant way for organizing, integrating, and managing expo- nentially growing, often heterogeneous, and not rigidly structured data for a variety of scientific and commercial fields. In this paper we discuss the solutions integrated in GEMS (Graph database Engine for Multithreaded Systems), a software framework for implementing RDF databases on commodity, distributed-memory high-performance clusters. Unlike the majority of current RDF databases, GEMS has been designed from the ground up to primarily employ graph-based methods. This is reflected in all the layers of its stack. The GEMS framework is composed of: a SPARQL-to-C++ compiler, a library of data structures and related methods to access and modify them, and a custom runtime providing lightweight software multithreading, network messages aggregation and a partitioned global address space. We provide an overview of the framework, detailing its component and how they have been closely designed and customized to address issues of graph methods applied to large-scale datasets on clusters. We discuss in details the principles that enable automatic translation of the queries (expressed in SPARQL, the query language of choice for RDF databases) to graph methods, and identify differences with respect to other RDF databases.

GEMS↗
DOE OSTI2020

Analytic marginalization of N(z) uncertainties in tomographic galaxy surveys

In this paper, we present a new method to marginalize over uncertainties in redshift distributions, N(z), within tomographic cosmological analyses applicable to current and upcoming photometric galaxy surveys. We allow for arbitrary deviations from the best-guess N(z) governed by a general covariance matrix describing the uncertainty in our knowledge of redshift distributions. In principle, this is marginalization over hundreds or thousands of new parameters describing potential deviations as a function of redshift and tomographic bin. However, by linearly expanding the theory predictions around a fiducial model, this marginalization can be performed analytically, resulting in a modified data covariance matrix that effectively downweights the modes of the data vector that are more sensitive to redshift distribution variations. We showcase this method by applying it to the galaxy clustering measurements from the Hyper Suprime-Cam first data release. We illustrate how to marginalize over sample variance of the calibration sample and a large general systematic uncertainty in photometric estimation methods, and explore the impact of priors imposing smoothness in the redshift distributions.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2022

The behavior of methane–water mixtures under elevated pressures from simulations using many-body potentials

Non-polarizable empirical potentials have been proven to be incapable of capturing the mixing of methane–water mixtures at elevated pressures. Although density functional theory-based ab initio simulations may circumvent this discrepancy, they are limited in terms of the relevant time and length scales associated with mixing phenomena. Here, we show that the many-body MB-nrg potential, designed to reproduce methane–water interactions with coupled cluster accuracy, successfully captures this phenomenon up to 3 GPa and 500 K with varying methane concentrations. Two-phase simulations and long time scales that are required to fully capture the mixing, affordable due to the speed and accuracy of the MBX software, are assessed. Constructing the methane–water equation of state across the phase diagram shows that the stable mixtures are denser than the sum of their parts at a given pressure and temperature. As a result, we find that many-body polarization plays a central role, enhancing the induced dipole moments of methane by 0.20 D during mixing under pressure. Overall, the mixed system adopts a denser state, which involves a significant enthalpic driving force as elucidated by a systematic many-body energy decomposition analysis.

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

Comparing the white dwarf cooling sequences in 47 Tuc and NGC 6397

Using deep Hubble Space Telescope imaging, color-magnitude diagrams are constructed for the globular clusters 47 Tuc and NGC 6397. As expected, because of its lower metal abundance, the main sequence of NGC 6397 lies well to the blue of that of 47 Tuc. A comparison of the white dwarf cooling sequences of the two clusters, however, demonstrates that these sequences are indistinguishable over most of their loci—a consequence of the settling out of heavy elements in the dense white dwarf atmosphere and the near equality of their masses. Lower quality data on M4 continues this trend to a third cluster whose metallicity is intermediate between these two. While the path of the white dwarfs in the color-magnitude diagram is nearly identical in 47 Tuc and NGC 6397, the numbers of white dwarfs along the path are not. This results from the relatively rapid relaxation in NGC 6397 compared to 47 Tuc and provides a cautionary note that simply counting objects in star clusters in random locations as a method of testing stellar evolutionary theory is likely dangerous unless dynamical considerations are included.

79 ASTRONOMY AND ASTROPHYSICS↗
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↗
DOE OSTI2015

The return of the merging galaxy subclusters of El Gordo?

Merging galaxy clusters with radio relics provide rare insights to the merger dynamics as the relics are created by the violent merger process. We demonstrate one of the first uses of the properties of the radio relic to reduce the uncertainties of the dynamical variables and determine the three-dimensional (3D) configuration of a cluster merger, ACT-CL J0102-4915, nicknamed El Gordo. From the double radio relic observation and the X-ray observation of a comet-like gas morphology induced by motion of the cool core, it is widely believed that El Gordo is observed shortly after the first core passage of the subclusters. Here, we employ a Monte Carlo simulation to investigate the 3D configuration and dynamics of El Gordo. Using the polarization fraction of the radio relic, we constrain the estimate of the angle between the plane of the sky and the merger axis to be α=21°± $9\atop{11}$. We find the relative 3D merger speed of El Gordo to be 2400 ± $400\atop{200}$ km s -1 at pericentre. The two possible estimates of the time since pericentre (TSP) are 0.46 ± $0.09\atop{0.16}$ and 0.91± $0.22\atop{0.39}$ Gyr for the outgoing and returning scenario, respectively. We put our estimates of the TSP into context by showing that if the time-averaged shock velocity is approximately equal to or smaller than the pericentre velocity of the corresponding subcluster in the centre-of-mass frame, the two subclusters are more likely to be moving towards, rather than away, from each other, post apocentre. Finally, we compare and contrast the merger scenario of El Gordo with that of the Bullet Cluster, and show that this late-stage merging scenario explains why the south-east (SE) dark matter lensing peak of El Gordo is closer to the merger centre than the SE cool core.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2015

Galaxy clusters in the SDSS Stripe 82 based on photometric redshifts

Based on a recent photometric redshift galaxy catalogue, we have searched for galaxy clusters in the Stripe ~82 region of the Sloan Digital Sky Survey by applying the Adami & MAzure Cluster FInder (AMACFI). Extensive tests were made to fine-tune the AMACFI parameters and make the cluster detection as reliable as possible. The same method was applied to the Millennium simulation to estimate our detection efficiency and the approximate masses of the detected clusters. Considering all the cluster galaxies (i.e. within a 1 Mpc radius of the cluster to which they belong and with a photoz differing by less than 0.05 from that of the cluster), we stacked clusters in various redshift bins to derive colour-magnitude diagrams and galaxy luminosity functions (GLFs). For each galaxy with absolute magnitude brighter than -19.0 in the r band, we computed the disk and spheroid components by applying SExtractor, and by stacking clusters we determined how the disk-to-spheroid flux ratio varies with cluster redshift and mass. We also detected 3663 clusters in the redshift range 0.15 13 and a few 10 14 solar masses. Furthermore, by stacking the cluster galaxies in various redshift bins, we find a clear red sequence in the (g'-r') versus r' colour-magnitude diagrams, and the GLFs are typical of clusters, though with a possible contamination from field galaxies. The morphological analysis of the cluster galaxies shows that the fraction of late-type to early-type galaxies shows an increase with redshift (particularly in high mass clusters) and a decrease with detection level, i.e. cluster mass. From the properties of the cluster galaxies, the majority of the candidate clusters detected here seem to be real clusters with typical cluster properties.

79 ASTRONOMY AND ASTROPHYSICS↗
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↗
DOE OSTI2016

Sci-Thur AM: YIS – 06: A Monte Carlo study of macro- and microscopic dose descriptors and the microdosimetric spread using detailed cellular models

Purpose: To develop Monte Carlo models of cell clusters to investigate the relationships between macro- and microscopic dose descriptors, quantify the microdosimetric spread in energy deposition for subcellular targets, and determine how these results depend on the computational model. Methods: Microscopic tissue structure is modelled as clusters of 13 to 150 cells, with cell (nuclear) radii between 5 and 10 microns (2 and 9 microns). Energy imparted per unit mass (specific energy or dose) is scored in the nucleus (D{sub nuc}) and cytoplasm (D{sub cyt}) for incident photon energies from 20 to 370 keV. Dose-to-water (D{sub w,m}) and dose-to-medium (D{sub m,m}) are compared to D{sub nuc} and D{sub cyt}. Single cells and single nuclear cavities are also simulated. Results: D{sub nuc} and D{sub cyt} are sensitive to the surrounding environment with deviations of up to 13% for a single nucleus/cell compared with a multicellular cluster. These dose descriptors vary with cell and nucleus size by up to 10%. D{sub nuc} and D{sub cyt} differ from D{sub w,m} and D{sub m,m} by up to 32%. The microdosimetric spread is sensitive to whether cells are arranged randomly or in a hexagonal lattice, and whether subcellular compartment sizes are sampled from a normal distribution or are constant throughout the cluster. Conclusions: D{sub nuc} and D{sub cyt} are sensitive to cell morphology, elemental composition and the presence of surrounding cells. The microdosimetric spread was investigated using realistic elemental compositions for the nucleus and cytoplasm, and depends strongly on subcellular compartment size, source energy and dose.

60 APPLIED LIFE SCIENCES↗
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 OSTI2014

A general hybrid radiation transport scheme for star formation simulations on an adaptive grid

Radiation feedback plays a crucial role in the process of star formation. In order to simulate the thermodynamic evolution of disks, filaments, and the molecular gas surrounding clusters of young stars, we require an efficient and accurate method for solving the radiation transfer problem. We describe the implementation of a hybrid radiation transport scheme in the adaptive grid-based FLASH general magnetohydrodyanmics code. The hybrid scheme splits the radiative transport problem into a raytracing step and a diffusion step. The raytracer captures the first absorption event, as stars irradiate their environments, while the evolution of the diffuse component of the radiation field is handled by a flux-limited diffusion solver. We demonstrate the accuracy of our method through a variety of benchmark tests including the irradiation of a static disk, subcritical and supercritical radiative shocks, and thermal energy equilibration. We also demonstrate the capability of our method for casting shadows and calculating gas and dust temperatures in the presence of multiple stellar sources. Our method enables radiation-hydrodynamic studies of young stellar objects, protostellar disks, and clustered star formation in magnetized, filamentary environments.

79 ASTRONOMY AND ASTROPHYSICS↗
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↗