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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 1,639 records · Page 91
All sourcesNASA NTRSDOE OSTI
DOE OSTI2013

Breast density quantification using magnetic resonance imaging (MRI) with bias field correction: A postmortem study

Purpose: Quantification of breast density based on three-dimensional breast MRI may provide useful information for the early detection of breast cancer. However, the field inhomogeneity can severely challenge the computerized image segmentation process. In this work, the effect of the bias field in breast density quantification has been investigated with a postmortem study. Methods: T1-weighted images of 20 pairs of postmortem breasts were acquired on a 1.5 T breast MRI scanner. Two computer-assisted algorithms were used to quantify the volumetric breast density. First, standard fuzzy c-means (FCM) clustering was used on raw images with the bias field present. Then, the coherent local intensity clustering (CLIC) method estimated and corrected the bias field during the iterative tissue segmentation process. Finally, FCM clustering was performed on the bias-field-corrected images produced by CLIC method. The left–right correlation for breasts in the same pair was studied for both segmentation algorithms to evaluate the precision of the tissue classification. Finally, the breast densities measured with the three methods were compared to the gold standard tissue compositions obtained from chemical analysis. The linear correlation coefficient, Pearson'sr, was used to evaluate the two image segmentation algorithms and the effect of bias field. Results: The CLIC method successfully corrected the intensity inhomogeneity induced by the bias field. In left–right comparisons, the CLIC method significantly improved the slope and the correlation coefficient of the linear fitting for the glandular volume estimation. The left–right breast density correlation was also increased from 0.93 to 0.98. When compared with the percent fibroglandular volume (%FGV) from chemical analysis, results after bias field correction from both the CLIC the FCM algorithms showed improved linear correlation. As a result, the Pearson'sr increased from 0.86 to 0.92 with the bias field correction. Conclusions: The investigated CLIC method significantly increased the precision and accuracy of breast density quantification using breast MRI images by effectively correcting the bias field. It is expected that a fully automated computerized algorithm for breast density quantification may have great potential in clinical MRI applications.

62 RADIOLOGY AND NUCLEAR MEDICINE↗
DOE OSTI2019

DCA++

With the DCA++ project, we aim to gain insight into the fascinating physics of strongly correlated electron systems by employing modern quantum cluster methods. The DCA++ code provides a state of the art implementation of the dynamical cluster approximation (DCA) and its DCA+ extension. High scalability and portable performance allow to exploit today's leadership computing systems.

SciDAC↗
DOE OSTI2025

Fusion Model for Metagenomics

This work highlights the use of an embeddings approach that can encode multiple features and create efficient contextualization of profiled metagenomes derived from microbiome samples using computer vision models and image representations of the abundance profiles. The model's embeddings can be used to cluster existing samples based on multiple conditions and interpretations, and new embeddings can be quickly created for new samples and fitted to existing clusters to characterize them. This has practical applications for unknown, unlabeled microbiome samples. The model's embeddings can be used to cluster existing samples based on multiple conditions and interpretations, and new embeddings can be quickly created for new samples and fitted to existing clusters to characterize them. This has practical applications for unknown, unlabeled microbiome samples.

Valdes, CamiloA [Lawrence Livermore National Labor↗
DOE OSTI2022

Randomized Cholesky Preconditioning for Graph Partitioning Applications

A graph is a mathematical representation of a network; we say it consists of a set of vertices, which are connected by edges. Graphs have numerous applications in various fields, as they can model all sorts of connections, processes, or relations. For example, graphs can model intricate transit systems or the human nervous system. However, graphs that are large or complicated become difficult to analyze. This is why there is an increased interest in the area of graph partitioning, reducing the size of the graph into multiple partitions. For example, partitions of a graph representing a social network might help identify clusters of friends or colleagues. Graph partitioning is also a widely used approach to load balancing in parallel computing. The partitioning of a graph is extremely useful to decompose the graph into smaller parts and allow for easier analysis. There are different ways to solve graph partitioning problems. For this work, we focus on a spectral partitioning method which forms a partition based upon the eigenvectors of the graph Laplacian (details presented in Acer, et. al.). This method uses the LOBPCG algorithm to compute these eigenvectors. LOBPCG can be accelerated by an operator called a preconditioner. For this internship, we evaluate a randomized Cholesky (rchol) preconditioner for its effectiveness on graph partitioning problems with LOBPCG. We compare it with two standard preconditioners: Jacobi and Incomplete Cholesky (ichol). This research was conducted from August to December 2021 in conjunction with Sandia National Laboratories.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2016

The Spitzer-IRAC/MIPS Extragalactic survey (SIMES) IN the south ecliptic pole field

We present the Spitzer-IRAC/MIPS Extragalactic survey (SIMES) in the South Ecliptic Pole field. The large area covered (7.7 deg{sup 2}), together with one of the lowest Galactic cirrus emissions in the entire sky and a very extensive coverage by Spitzer, Herschel, Akari, and GALEX, make the SIMES field ideal for extragalactic studies. The elongated geometry of the SIMES area (≈4:1), allowing for significant cosmic variance reduction, further improves the quality of statistical studies in this field. Here we present the reduction and photometric measurements of the Spitzer/IRAC data. The survey reaches depths of 1.93 and 1.75 μJy (1σ) at 3.6 and 4.5 μm, respectively. We discuss the multiwavelength IRAC-based catalog, completed with optical, mid-, and far-IR observations. We detect 341,000 sources with F{sub 3.6μm}⩾3σ. Of these, 10% have an associated 24 μm counterpart, while 2.7% have an associated SPIRE source. We release the catalog through the NASA/IPAC Infrared Science Archive. Two scientific applications of these IRAC data are presented in this paper. First, we compute integral number counts at 3.6 μm. Second, we use the [3.6]–[4.5] color index to identify galaxy clusters at z > 1.3. We select 27 clusters in the full area, a result consistent with previous studies at similar depth.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2016

Numerical Study of Vortex Core in Turbulent Swirling Flow

Swirling flow has attracted a great deal of research interest. An application of swirling flow can be found in many engineering areas; such as gas cyclone and heat transfer enhancement. In nuclear engineering, swirling flow is used as heat transfer enhancement in rod bundle by installing grid spacer and mixing vane. Because of its extensive applications, there has been a great number of experimental and numerical investigations of swirling flow. McClusky et al., experimentally studied mapping of the lateral velocity in rod bundle using Laser Doppler Velocimetry (LDV) and Conner et al. predicted the flow field in rod bundle by CFD. To understand the characteristics of swirling flow such as tangential velocity and vortex core swirling flow, some researchers investigated swirling flow in a pipe instead of in rod bundle. This is due to the similarity between swirling flow in a pipe and rod bundle. In recent study, flow mapping of 2D velocity field of single-phase swirling flow had been conducted experimentally by Particle Image Velocimetry (PIV). However, this method needs calibration and complicated. The new measurement technique for flow mapping in swirling flow was done by phased array Ultrasonic Velocity Profiler (PAUVP). Hamdani et al., successfully plotted velocity field and determined the swirling core region (vortex core). This technique is nonintrusive and no need calibration. However, there was a limitation of the measurement because phased array UVP cannot capture 360 deg. velocity field inside the pipe. In addition, tangential velocity in CFD results was not agree well with experiment data due asymmetric problem. To evaluate this limitation of experimental method, the numerical simulations using Computational Fluid Dynamics (CFD) needs to be performed. The objective of this study is to use the commercial CFD code Fluent to model the developing turbulent swirling flow induced by twisted tape inside a straight pipe, and to gain an understanding of such a flow and the turbulence models involved in the simulation. Straight pipe is used instead of rod bundle for a simplification. In this work, the Renormalized Group (RNG) k-{epsilon} turbulence model and Reynolds Stress Model (RSM) turbulence model, are performed to study the phenomena of vortex core in a pipe with twisted tape inserts. Effects of the Reynolds number and asymmetric of twisted tape (inclination, {alpha} = 5 deg. and {alpha} = 20 deg.) on swirling core position are examined using water as the testing fluid. Furthermore, the Navier-Stokes equations will be solved to obtain results that can be validated with the previous experimental results. (authors)

11 NUCLEAR FUEL CYCLE AND FUEL MATERIALS↗
DOE OSTI2017

Assessing the capability of continuum and discrete particle methods to simulate gas-solids flow using DNS predictions as a benchmark

For this study, gas–solids flow in a three-dimension periodic domain was numerically investigated by direct numerical simulation (DNS), computational fluid dynamic-discrete element method (CFD-DEM) and two-fluid model (TFM). DNS data obtained by finely resolving the flow around every particle are used as a benchmark to assess the validity of coarser DEM and TFM approaches. The CFD-DEM predicts the correct cluster size distribution and under-predicts the macro-scale slip velocity even with a grid size as small as twice the particle diameter. The TFM approach predicts larger cluster size and lower slip velocity with a homogeneous drag correlation. Although the slip velocity can be matched by a simple modification to the drag model, the predicted voidage distribution is still different from DNS: Both CFD-DEM and TFM over-predict the fraction of particles in dense regions and under-predict the fraction of particles in regions of intermediate void fractions. Also, the cluster aspect ratio of DNS is smaller than CFD-DEM and TFM. Since a simple correction to the drag model can predict a correct slip velocity, it is hopeful that drag corrections based on more elaborate theories that consider voidage gradient and particle fluctuations may be able to improve the current predictions of cluster distribution.

42 ENGINEERING↗
DOE OSTI2012

Hard Disk/Solid State Drive Synergy in Support of Data-Intensive Computing [Slides]

Data-intensive applications are becoming increasingly common in high-performance computing. Examples include combustion simulation, human genome analysis, and satellite image processing. Efficient access of data sets is critical to the performance of these applications. Because of the size of the data today's economically feasible approach is to store the data files on an array of hard disks or data servers equipped with hard disks and managed by a parallel file system such as PVFS or Lustre wherein the data is striped over a (large) number of disks for high aggregate I/O throughout. With file striping, a request for a segment of logically contiguous file space is decomposed into multiple sub-requests, each to a different server. While the data unit for this striping is usually reasonably large to benefit disk efficiency, the first and/or last sub-requests can be much smaller than the striping unit if the request does not align with the striping pattern, severely compromising hard disk efficiency and thus application performance. We propose to exploit solid state drives (SSD), whose efficiency is much less sensitive to small random accesses, to enable the alignment of requests to disk with the data striping pattern. In this scheme hard disks mainly serve large, aligned, sequential requests, with SSDs serving small or unaligned requests, thus respecting the relative cost, performance, and durability characteristics of the two media, and thereby achieving synergy in performance/cost. We will describe the design of the proposed scheme, its implementation on CCS-7's Darwin cluster, and performance results.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2012

Unique Methodologies for Nano/Micro Manufacturing Job Training Via Desktop Supercomputer Modeling and Simulation

This project establishes an initiative in high speed (Teraflop)/large-memory desktop supercomputing for modeling and simulation of dynamic processes important for energy and industrial applications. It provides a training ground for employment of current students in an emerging field with skills necessary to access the large supercomputing systems now present at DOE laboratories. It also provides a foundation for NIU faculty to quantum leap beyond their current small cluster facilities. The funding extends faculty and student capability to a new level of analytic skills with concomitant publication avenues. The components of the Hewlett Packard computer obtained by the DOE funds create a hybrid combination of a Graphics Processing System (12 GPU/Teraflops) and a Beowulf CPU system (144 CPU), the first expandable via the NIU GAEA system to ~60 Teraflops integrated with a 720 CPU Beowulf system. The software is based on access to the NVIDIA/CUDA library and the ability through MATLAB multiple licenses to create additional local programs. A number of existing programs are being transferred to the CPU Beowulf Cluster. Since the expertise necessary to create the parallel processing applications has recently been obtained at NIU, this effort for software development is in an early stage. The educational program has been initiated via formal tutorials and classroom curricula designed for the coming year. Specifically, the cost focus was on hardware acquisitions and appointment of graduate students for a wide range of applications in engineering, physics and computer science.

Kimball, Clyde↗
DOE OSTI2018

Interstitial migration behavior and defect evolution in ion irradiated pure nickel and Ni-xFe binary alloys

Transition from long-range one-dimensional to short-range three-dimensional migration modes of interstitial defect clusters greatly reduces the damage accumulation in single-phase concentrated solid solution alloys under ion irradiation. A synergetic investigation with experimental, computational and modeling approaches revealed that both the resistance to void swelling and the delay in dislocation evolution in Ni-Fe alloys increased with iron concentration. This was attributed to the gradually increased sluggishness of defect migration, which enhances interstitial and vacancy recombination. Transition from long-range one-dimensional defect motion in pure nickel to short-range three-dimensional motion in concentrated Ni-Fe alloys is continuum, not abrupt, and within an iron concentration range up to 20%. Lastly, the gradual transition process can be quantitatively characterized by the mean free path of the interstitial defect clusters.

36 MATERIALS SCIENCE↗
DOE OSTI2014

The HCO{sup +}–H{sub 2} van der Waals interaction: Potential energy and scattering

We compute the rigid-body, four-dimensional interaction potential between HCO{sup +} and H{sub 2}. The ab initio energies are obtained at the coupled-cluster single double triple level of theory, corrected for Basis Set Superposition Errors. The ab initio points are fit onto the spherical basis relevant for quantum scattering. We present elastic and rotationally inelastic coupled channels scattering between low lying rotational levels of HCO{sup +} and para-/ortho-H{sub 2}. Results are compared with similar earlier computations with He or isotropic para-H{sub 2} as the projectile. Computations agree with earlier pressure broadening measurements.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2015

Ab initio Bogoliubov coupled cluster theory for open-shell nuclei

Background: Ab initio many-body methods have been developed over the past 10 yr to address closed-shell nuclei up to mass A≈130 on the basis of realistic two- and three-nucleon interactions. A current frontier relates to the extension of those many-body methods to the description of open-shell nuclei. Several routes to address open-shell nuclei are currently under investigation, including ideas that exploit spontaneous symmetry breaking. Purpose: Singly open-shell nuclei can be efficiently described via the sole breaking of U(1) gauge symmetry associated with particle-number conservation as a way to account for their superfluid character. While this route was recently followed within the framework of self-consistent Green's function theory, the goal of the present work is to formulate a similar extension within the framework of coupled cluster theory. Methods: We formulate and apply Bogoliubov coupled cluster (BCC) theory, which consists of representing the exact ground-state wave function of the system as the exponential of a quasiparticle excitation cluster operator acting on a Bogoliubov reference state. Equations for the ground-state energy and the cluster amplitudes are derived at the singles and doubles level (BCCSD) both algebraically and diagrammatically. The formalism includes three-nucleon forces at the normal-ordered two-body level. The first BCC code is implemented in m scheme, which will permit the treatment of doubly open-shell nuclei via the further breaking of SU(2) symmetry associated with angular momentum conservation. Results: Proof-of-principle calculations in an N max =6 spherical harmonic oscillator basis for 16,18 O and 18 Ne in the BCCD approximation are in good agreement with standard coupled cluster results with the same chiral two-nucleon interaction, while 20 O and 20 Mg display underbinding relative to experiment. The breaking of U(1) symmetry, monitored by computing the variance associated with the particle-number operator, is relatively constant for all five nuclei, in both the Hartree-Fock-Bogoliubov and BCCD approximations. Conclusions: The newly developed many-body formalism increases the potential span of ab initio calculations based on single-reference coupled cluster techniques tremendously, i.e., potentially to reach several hundred additional midmass nuclei. The new formalism offers a wealth of potential applications and further extensions dedicated to the description of ground and excited states of open-shell nuclei. Short-term goals include the implementation of three-nucleon forces at the normal-ordered two-body level. Midterm extensions include the approximate treatment of triples corrections and the development of the equation-of-motion methodology to treat both excited states and odd nuclei. Long-term extensions include exact restoration of U(1) and SU(2) symmetries.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗
DOE OSTI2020

Energetics and mechanisms for the acetonyl radical + O 2 reaction: An important system for atmospheric and combustion chemistry

The acetonyl radical (•CH 2 COCH 3 ) is relevant to atmospheric and combustion chemistry due to its prevalence in many important reaction mechanisms. One such reaction mechanism is the decomposition of Criegee intermediates in the atmosphere that can produce acetonyl radical and OH. In order to understand the fate of the acetonyl radical in these environments and to create more accurate kinetics models, we have examined the reaction system of the acetonyl radical with O 2 using highly reliable theoretical methods. Structures were optimized using coupled cluster theory with singles, doubles, and perturbative triples [CCSD(T)] with an atomic natural orbital (ANO0) basis set. Energetics were computed to chemical accuracy using the focal point approach involving perturbative treatment of quadruple excitations [CCSDT(Q)] and basis sets as large as cc-pV5Z. The addition of O 2 to the acetonyl radical produces the acetonylperoxy radical, and multireference computations on this reaction suggest it to be barrierless. Additionally, no submerged pathways were found for the unimolecular isomerization of the acetonylperoxy radical. Besides dissociation to reactants, the lowest energy pathway available for the acetonylperoxy radical is a 1-5 H shift from the methyl group to the peroxy group through a transition state that is 3.3 kcal mol -1 higher in energy than acetonyl radical + O 2 . The ultimate products from this pathway are the enol tautomer of the acetonyl radical along with O 2 . Multiple pathways that lead to OH formation are considered; however, all of these pathways are predicted to be energetically inaccessible, except at high temperatures.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2018

Manifold Sampling for Optimization of Nonconvex Functions That Are Piecewise Linear Compositions of Smooth Components

Here, we develop a manifold sampling algorithm for the minimization of a nonsmooth composite function $f \triangleq \psi + h \circ F$ when $\psi$ is smooth with known derivatives, $h$ is a known, nonsmooth, piecewise linear function, and $F$ is smooth but expensive to evaluate. The trust-region algorithm classifies points in the domain of $h$ as belonging to different manifolds and uses this knowledge when computing search directions. Since $h$ is known, classifying objective manifolds using only the values of $F$ is simple. We prove that all cluster points of the sequence of the manifold sampling algorithm iterates are Clarke stationary; this holds although points evaluated by the algorithm are not assumed to be differentiable and when only approximate derivatives of $F$ are available. Numerical results show that manifold sampling using zeroth-order information about $F$ is competitive with algorithms that employ exact subgradient values from $\partial f$.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2021

Performance Analysis of PIConGPU: Particle-in-Cell on GPUs using NVIDIA’s NSight Systems and NSight Compute

PIConGPU, Particle In Cell on GPUs, is an open source simulations framework for plasma and laser-plasma physics used to develop advanced particle accelerators for radiation therapy of cancer, high energy physics and photon science. While PIConGPU has been optimized for at least 5 years to run well on NVIDIA GPU-based clusters, there has been limited exploration by the development team of potential scalability bottlenecks using recently updated and new tools including NVIDIA’s NVProf tool and the brand-new NVIDIA NSight Suite (Systems and Compute) tools. PIConGPU is a highly optimized application that runs production jobs at scale on a system Oak Ridge Leadership Facility’s (OLCF) Summit supercomputer (using the full machine at 4600 nodes; at 98% of GPU utilization on all ~28000 NVIDIA Volta GPUs). PIConGPU has been selected as one of the the eight applications for OLCF’s coveted Center for Accelerated Application Readiness (CAAR) program aimed at the facility’s Frontier supercomputer (OLCF’s first exascale system to launch in 2021), to partner with our vendors (primary vendors: AMD and Cray/HPE) ensuring that Frontier will be able to perform large-scale science when it opens to users in 2022. To this effect, performance engineers on the PIConGPU team wanted to dive deep into the application to understand at the finest granularity, which portions of the code could be further optimized to exploit the hardware on Summit at it’s maximum potential and also to elucidate which key kernels should be tracked and optimized for the CAAR effort to port this code to Frontier. Any bottlenecks that are observed via performance profiling on Summit are likely to also impact scalability on the Frontier-dev system and the Frontier Early Access (EA) system. Additionally, the engineers wanted to take a closer look at the newest NVIDIA profiling tools which allows us to identify the most useful features on these tools and will provide an opportunity to compare it to new AMD and Cray’s performance analysis tool releases and provide feedback to our vendor partners on what features are most important and mission critical for CAAR efforts. The primary goal of this report is to focus on the evaluation of PIConGPU’s most time-intensive kernels using NVProf and NSight Suite. Three kernels, Current Deposition (also known as Compute Current), Particle Push (Move and Mark), and Shift Particles are known to be some of the most time-consuming kernels in PIConGPU. The Current xi Deposition kernel and Particle Push kernel both set up the particle attributes for running any physics simulation with PIConGPU, so it is crucial to improve the performance of these two kernels. In this report, we measure single GPU metrics for the three kernels, offer high level takeaways from the conducted analysis, and compare the profiling data from NSight Compute to that of NVProf. This analysis was performed using a grid size of 240 x 272 x 224, and 10 time steps with the Mid-November Figure of Merit (FOM) run setup. The Traveling Wave Electron Acceleration (TWEAC) science case used in this run is a representative science case for PIConGPU. This execution can also be used for baseline analysis on AMD MI50/ MI60 systems. As of the time of writing, the PIConGPU application has limited use for features of NSight Systems, so this report will mainly focus on insights garnered from NSight Compute. For this analysis, we run the “full” metric set available in NSight Compute version 2020.1.2 and use NSight Systems version 2020.3.1 to generate the application timeline.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2012

Effect of image quality on calcification detection in digital mammography

Purpose: This study aims to investigate if microcalcification detection varies significantly when mammographic images are acquired using different image qualities, including: different detectors, dose levels, and different image processing algorithms. An additional aim was to determine how the standard European method of measuring image quality using threshold gold thickness measured with a CDMAM phantom and the associated limits in current EU guidelines relate to calcification detection. Methods: One hundred and sixty two normal breast images were acquired on an amorphous selenium direct digital (DR) system. Microcalcification clusters extracted from magnified images of slices of mastectomies were electronically inserted into half of the images. The calcification clusters had a subtle appearance. All images were adjusted using a validated mathematical method to simulate the appearance of images from a computed radiography (CR) imaging system at the same dose, from both systems at half this dose, and from the DR system at quarter this dose. The original 162 images were processed with both Hologic and Agfa (Musica-2) image processing. All other image qualities were processed with Agfa (Musica-2) image processing only. Seven experienced observers marked and rated any identified suspicious regions. Free response operating characteristic (FROC) and ROC analyses were performed on the data. The lesion sensitivity at a nonlesion localization fraction (NLF) of 0.1 was also calculated. Images of the CDMAM mammographic test phantom were acquired using the automatic setting on the DR system. These images were modified to the additional image qualities used in the observer study. The images were analyzed using automated software. In order to assess the relationship between threshold gold thickness and calcification detection a power law was fitted to the data. Results: There was a significant reduction in calcification detection using CR compared with DR: the alternative FROC (AFROC) area decreased from 0.84 to 0.63 and the ROC area decreased from 0.91 to 0.79 (p < 0.0001). This corresponded to a 30% drop in lesion sensitivity at a NLF equal to 0.1. Detection was also sensitive to the dose used. There was no significant difference in detection between the two image processing algorithms used (p > 0.05). It was additionally found that lower threshold gold thickness from CDMAM analysis implied better cluster detection. The measured threshold gold thickness passed the acceptable limit set in the EU standards for all image qualities except half dose CR. However, calcification detection varied significantly between image qualities. This suggests that the current EU guidelines may need revising. Conclusions: Microcalcification detection was found to be sensitive to detector and dose used. Standard measurements of image quality were a good predictor of microcalcification cluster detection.

61 RADIATION PROTECTION AND DOSIMETRY↗