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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 OSTI2015

A Brief Summary on Formalizing Parallel Tensor Distributions, Redistributions, and Algorithm Derivations

Large-scale datasets in computational chemistry typically require distributed-memory parallel methods to perform a special operation known as tensor contraction. Tensors are multidimensional arrays, and a tensor contraction is akin to matrix multiplication with special types of permutations. Creating an efficient algorithm and optimized implementation in this domain is complex, tedious, and error-prone. To address this, we develop a notation to express data distributions so that we can apply use automated methods to find optimized implementations for tensor contractions. We consider the spin-adapted coupled cluster singles and doubles method from computational chemistry and use our methodology to produce an efficient implementation. Experiments per- formed on the IBM Blue Gene/Q and Cray XC30 demonstrate impact both improved performance and reduced memory consumption.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2020

Quantum computation of silicon electronic band structure

Development of quantum architectures during the last decade has inspired hybrid classical–quantum algorithms in physics and quantum chemistry that promise simulations of fermionic systems beyond the capability of modern classical computers, even before the era of quantum computing fully arrives. Strong research efforts have been recently made to obtain minimal depth quantum circuits which could accurately represent chemical systems. Here, we show that unprecedented methods used in quantum chemistry, designed to simulate molecules on quantum processors, can be extended to calculate properties of periodic solids. In particular, we present minimal depth circuits implementing the variational quantum eigensolver algorithm and successfully use it to compute the band structure of silicon on a quantum machine for the first time. We are convinced that the presented quantum experiments performed on cloud-based platforms will stimulate more intense studies towards scalable electronic structure computation of advanced quantum materials.

36 MATERIALS SCIENCE↗
DOE OSTI2023

Comparison of Measured and Simulated Neutron Counting with 3He Detectors and the Subcritical Water-Moderated UO2 7uPCX Assembly

An experiment designed to compare neutron noise analysis techniques on subcritical assemblies using differing neutron detector designs was developed as a collaborative effort between the Institut de radioprotection et de surete nucleaire (IRSN), Los Alamos (LANL), Lawrence Livermore (LLNL), and Sandia National Laboratories. This experiment has the final goal of characterizing neutron noise analysis accuracy in determining multiplication in light water systems for various neutron detection systems. This experiment utilized the Seven Percent Critical Experiment (7uPCX) facility at Sandia National Laboratories. The 7uPCX is an assembly designed to investigate light water systems with fuel enrichment above 5% and is able to use square or hex grid plates with varying pitches.

11 NUCLEAR FUEL CYCLE AND FUEL MATERIALS↗
DOE OSTI2020

Bilevel Parameter Optimization for Nonlocal Image Denoising Models

We propose a bilevel optimization approach for the determination of parameters in nonlocal image denoising. We consider both spatial weights in front of the fidelity term, as well as weights within the kernel of the nonlocal operator. In both cases we investigate the differentiability of the solution operator in function spaces and derive a first order optimality system that characterizes local minima. For the numerical solution of the problems, we propose a second-order optimization algorithm in combination with a finite element discretization of the nonlocal denoising models and a computational strategy for the solution of the resulting dense linear systems. Several experiments are run in order to show the suitability of our approach.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2022

Sparse Data Machine Learning Integration with Theory, Experiment and Uncertainty Quantification: Process-Structure-Property-Performance of Friction Deformation Processing

Computer vision and deep learning tools that advance the ability to establish processing-structure-property-performance (PSPP) relations are presented. The Bayesian binning method for image segmentation enables quantitative analysis of microstructural features in an automated way, while the analysis of shapes and relative orientation of these features reveals local deformation maps indicative of both, material flow and residual stresses due to materials processing. The deep learning method leads to the previous knowledge agnostic mapping of empirically observed microstructural zones in friction stir welding (FSW) process and synthetic microstructure generation capability that is statistically equivalent to experimentally collected data.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2024

Containers on Switches: A Cluster School Experience

Network switches, such as those from Arista and Mellanox, often have underutilized computational resources in the form of built-in processors and memory. By leveraging these untapped resources, we can optimize functionality and efficiency of computational cluster networks. Our research focuses on deploying containers directly onto these switches to execute various auxiliary tasks ranging from metric logging to system-wide management via post-boot configuration. By doing so, we can significantly enchance the capabilities of the cluster without the need for additional dedicated hardware. Our research involved five distinct scenarios where switch utilization could have a profound impact on HPC Clusters: run cloud-init services via link-local connection; configuring a Telegraf container to export metrics; deploying a caching proxy; creating a reconfigurable IPv6 DHCP/DNS provider for VLAN; and implementing a client detection with Magellan discovery. These scenarios were containerized with podman and docker, and tested both physically on the switch virtually on a QEMU VM both running SONiC OS. Testing and findings indicate that network switches can indeed be used for these scenarios. They offer a wide range of possibilities beyond these applications. They run as expected as containers on the switches, and although there were some minor issues, work-arounds were implemented. Overall, this is a positive result that can be further explored with more scenarios.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2023

A Computer Design Tool for Ceramic Receivers

Gen3 solar receivers and other components will experience a combination of high temperatures and high stress caused by thermal stress and internal pressure. Under these conditions metallic components, even those manufactured from nickel-based superalloys, have poor reliability. Engineering ceramics could be a solution, as these materials have excellent high temperature strength. However, accurately assessing the reliability of a ceramic component operating in these conditions requires an entirely different approach compared to metallic materials. This paper describes the implementation of statistical models for evaluating the reliability of high temperature ceramic components in srlife – an open-source software package for estimating the life of high temperature concentrating solar power equipment. This new capability allows users to make fair comparisons between competing metallic and ceramic component designs and to accurately assess the plant efficiency and economics of ceramic solar receivers and other components.

Messner, Mark (ORCID:0000000200404385)↗
DOE OSTI2016

McStas Analysis of Monoenergetic Thermal Neutron Beam Generation for Total Cross Section Measurements

The thermal neutron scattering law (TSL) of a given material represents data that is essential for assessing the criticality safety of a neutronic system in which this material is utilized. Traditionally, the TSL is developed through elaborate calculations that combine input and models based on condensed matter physics and scattering theory. Nonetheless, measurements of key parameters (e.g., the total cross section at low energies) can help in benchmarking and validating TSL libraries such as those used in the ENDF/B database. In this work, the setup of experiments, at the PULSTAR reactor of North Carolina State University (NCSU), for creating monoenergetic thermal neutron beams in support of total scattering cross section measurements in the thermal energy range is explored using McStas simulations and experimental verification. A McStas model has been established of the NPD facility at the NCSU PULSTAR reactor to explore the production of monoenergetic thermal neutron beams in support of various applications including total cross section measurements. The McStas results clearly demonstrate the viability of six monochromatic thermal neutron beams with substantial intensities that allow future applications at the NPD facility. The experimental results reasonably support the computational model predictions. Based on these results, transmission thermal neutron experiments can be conducted for data validation studies. Furthermore, the model also allows the evaluation of design changes to expand the portfolio of available monoenergetic thermal neutron beams. (authors)

21 SPECIFIC NUCLEAR REACTORS AND ASSOCIATED PLANTS↗
DOE OSTI2022

Benchmark Evaluation of one Dimensional Array of HEU Moderated and Reflected by Lucite [Poster]

Two critical experiments with HEU-Lucite were performed using the Planet Universal Critical Assembly Machine at Los Alamos National Laboratory in 2019. HEU foils were interleaved with Lucite in a column stack for moderation and reflection from the square Lucite plates. The evaluation of the experiments is presented. A Monte-Carlo (MCNP6) calculation model was developed for the determination of uncertainties and their effect on the multiplication factor. Experimental uncertainties were found to be low with the overall uncertainty in k eff approximately 240 pcm. The comparison of calculations with experimental data is presented.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗
DOE OSTI2023

Opportunities for enhancing MLCommons efforts while leveraging insights from educational MLCommons earthquake benchmarks efforts

MLCommons is an effort to develop and improve the artificial intelligence (AI) ecosystem through benchmarks, public data sets, and research. It consists of members from start-ups, leading companies, academics, and non-profits from around the world. The goal is to make machine learning better for everyone. In order to increase participation by others, educational institutions provide valuable opportunities for engagement. In this article, we identify numerous insights obtained from different viewpoints as part of efforts to utilize high-performance computing (HPC) big data systems in existing education while developing and conducting science benchmarks for earthquake prediction. As this activity was conducted across multiple educational efforts, we project if and how it is possible to make such efforts available on a wider scale. This includes the integration of sophisticated benchmarks into courses and research activities at universities, exposing the students and researchers to topics that are otherwise typically not sufficiently covered in current course curricula as we witnessed from our practical experience across multiple organizations. As such, we have outlined the many lessons we learned throughout these efforts, culminating in the need for benchmark carpentry for scientists using advanced computational resources. The article also presents the analysis of an earthquake prediction code benchmark while focusing on the accuracy of the results and not only on the runtime; notedly, this benchmark was created as a result of our lessons learned. Energy traces were produced throughout these benchmarks, which are vital to analyzing the power expenditure within HPC environments. Additionally, one of the insights is that in the short time of the project with limited student availability, the activity was only possible by utilizing a benchmark runtime pipeline while developing and using software to generate jobs from the permutation of hyperparameters automatically. It integrates a templated job management framework for executing tasks and experiments based on hyperparameters while leveraging hybrid compute resources available at different institutions. The software is part of a collection called cloudmesh with its newly developed components, cloudmesh-ee (experiment executor) and cloudmesh-cc (compute coordinator).

58 GEOSCIENCES↗
DOE OSTI2024

Early experiences on the OLCF Frontier system with AthenaPK and Parthenon–Hydro

The Oak Ridge Leadership Computing Facility (OLCF) has been preparing the nation's first exascale system, Frontier, for production and end users. Frontier is based on HPE Cray's new EX architecture and Slingshot interconnect and features 74 cabinets of optimized 3rd Gen AMD EPYC CPUs for HPC and AI and AMD Instinct 250X accelerators. As a part of this preparation, “real-world” user codes have been selected to help assess the functionality, performance, and usability of the system. This article describes early experiences using the system in collaboration with the Hamburg Observatory for two selected codes, which have since been adopted in the OLCF test harness. Experiences discussed include efforts to resolve performance variability and per-cycle slowdowns. Results are shown for a performance portable astrophysical magnetohydronamics code, AthenaPK, and a mini-application stressing the core functionality of a performance portable block-structured adaptive mesh refinement framework, Parthenon-Hydro. Here, these results show good scaling characteristics to the full system. At the largest scale, the Parthenon-Hydro miniapp reaches a total of $1.7$ $\times$ $10^{13}$ zone-cycles/s on 9216 nodes (73,728 logical GPUs) at ≈92% weak scaling parallel efficiency (starting from a single node using a second-order, finite-volume method).

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2021

Negative Muon Count for the FNAL Muon g-2 Experiment

The primary goal of the FNAL Muon g-2 Experiment, located in Batavia, IL, USA, is to measure the anomalous magnetic dipole moment, a μ = (g-2)/2, of a muon to a precision of 0.14 ppm. Initial results from the experiment confirm a discrepancy between the experimental value of the muon anomaly compared with the theoretical value first discovered by the Brookhaven Muon g-2 Experiment in 2001. This discrepancy hints at new physics. However, running the experiment with negative muons is essential in order to verify the experimental value of the muon anomaly. As neither experiments nor simulation studies pertaining to the muon anomaly have been performed with negative muons, the goal of this work is to estimate the rates of negative muons arriving at the FNAL Muon g-2 experiment so that scientists can estimate the time required to run the experiment with negative muons. In order to do this, we performed several simulations of the Muon Campus, which delivers muons to the FNAL Muon g-2 Experiment, using the G4Beamline v. 3.06 at the National Energy Research Computing Center. We performed separate simulations for different sections of the muon campus, and simulations were repeated twice, once for negative muons and once for positive muons. An initial 10 9 protons were shot on target for both the negative and positive muon simulations. We found that the rate of negative muons arriving at the experiment was 0.549 times the rate of positive muons arriving at the experiment.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2016

Large-scale optimization-based non-negative computational framework for diffusion equations: Parallel implementation and performance studies

It is well-known that the standard Galerkin formulation, which is often the formulation of choice under the finite element method for solving self-adjoint diffusion equations, does not meet maximum principles and the non-negative constraint for anisotropic diffusion equations. Recently, optimization-based methodologies that satisfy maximum principles and the non-negative constraint for steady-state and transient diffusion-type equations have been proposed. To date, these methodologies have been tested only on small-scale academic problems. The purpose of this paper is to systematically study the performance of the non-negative methodology in the context of high performance computing (HPC). PETSc and TAO libraries are, respectively, used for the parallel environment and optimization solvers. For large-scale problems, it is important for computational scientists to understand the computational performance of current algorithms available in these scientific libraries. The numerical experiments are conducted on the state-of-the-art HPC systems, and a single-core performance model is used to better characterize the efficiency of the solvers. Furthermore, our studies indicate that the proposed non-negative computational framework for diffusion-type equations exhibits excellent strong scaling for real-world large-scale problems.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2017

Soft X-ray Absorption Spectroscopy of Liquids and Solutions.

X-ray absorption spectroscopy (XAS) is an electronic absorption technique for which the initial state is a deeply buried core level. The photon energies corresponding to such transitions are governed primarily by the binding energies of the initial state. Because the binding energies of core electrons vary significantly among atomic species, this makes XAS an element-selective spectroscopy. Proper interpretation of XA spectra can provide detailed information on the local chemical and geometric environment of the target atom. The introduction of liquid microjet and flow cell technologies into XAS experiments has enabled the general study of liquid samples. Liquids studied to date include water, alcohols, and solutions with relevance to biology and energy technology. This Review summarizes the experimental techniques employed in XAS studies of liquid samples and computational methods used for interpretation of the resulting spectra and summarizes salient experiments and results obtained in the XAS investigations of liquids.

Smith, Jacob W↗
DOE OSTI2016

Experience Paper: Software Engineering and Community Codes Track in ATPESC

Argonne Training Program in Extreme Scale Computing (ATPESC) was started by the Argonne National Laboratory with the objective of expanding the ranks of better prepared users of high performance computing (HPC) machines. One of the unique aspects of the program was inclusion of software engineering and community codes track. The inclusion was motivated by the observation that the projects with a good scientific and software process were better able to meet their scientific goals. In this paper we present our experience of running the software track from the beginning of the program until now. We discuss the motivations, the reception, and the evolution of the track over the years. We welcome discussion and input from the community to enhance the track in ATPESC, and also to facilitate inclusion of similar tracks in other HPC oriented training programs.

Dubey, Anshu↗
DOE OSTI2017

Soot and Spectral Radiation Modeling for a High-Pressure Turbulent Spray Flame

Simulations are performed of a transient high-pressure turbulent n-dodecane spray flame under engine-relevant conditions. An unsteady RANS formulation is used, with detailed chemistry, a semi-empirical two-equation soot model, and a particle-based transported composition probability density function (PDF) method to account for unresolved turbulent fluctuations in composition and temperature. Results from the PDF model are compared with those from a locally well-stirred reactor (WSR) model to quantify the effects of turbulence-chemistry-soot interactions. Computed liquid and vapor penetration versus time, ignition delay, and flame lift-off height are in good agreement with experiment, and relatively small differences are seen between the WSR and PDF models for these global quantities. Computed soot levels and spatial soot distributions from the WSR and PDF models show large differences, with PDF results being in better agreement with experimental measurements. An uncoupled photon Monte Carlo method with line-by-line spectral resolution is used to compute the spectral intensity distribution of the radiation leaving the flame. This provides new insight into the relative importance of molecular gas radiation versus soot radiation, and the importance of turbulent fluctuations on radiative heat transfer.

33 ADVANCED PROPULSION SYSTEMS↗
DOE OSTI2015

Multi-scale Modeling of Plasticity in Tantalum.

In this report, we present a multi-scale computational model to simulate plastic deformation of tantalum and validating experiments. In atomistic/ dislocation level, dislocation kink- pair theory is used to formulate temperature and strain rate dependent constitutive equations. The kink-pair theory is calibrated to available data from single crystal experiments to produce accurate and convenient constitutive laws. The model is then implemented into a BCC crystal plasticity finite element method (CP-FEM) model to predict temperature and strain rate dependent yield stresses of single and polycrystalline tantalum and compared with existing experimental data from the literature. Furthermore, classical continuum constitutive models describing temperature and strain rate dependent flow behaviors are fit to the yield stresses obtained from the CP-FEM polycrystal predictions. The model is then used to conduct hydro- dynamic simulations of Taylor cylinder impact test and compared with experiments. In order to validate the proposed tantalum CP-FEM model with experiments, we introduce a method for quantitative comparison of CP-FEM models with various experimental techniques. To mitigate the effects of unknown subsurface microstructure, tantalum tensile specimens with a pseudo-two-dimensional grain structure and grain sizes on the order of millimeters are used. A technique combining an electron back scatter diffraction (EBSD) and high resolution digital image correlation (HR-DIC) is used to measure the texture and sub-grain strain fields upon uniaxial tensile loading at various applied strains. Deformed specimens are also analyzed with optical profilometry measurements to obtain out-of- plane strain fields. These high resolution measurements are directly compared with large-scale CP-FEM predictions. This computational method directly links fundamental dislocation physics to plastic deformations in the grain-scale and to the engineering-scale applications. Furthermore, direct and quantitative comparisons between experimental measurements and simulation show that the proposed model accurately captures plasticity in deformation of polycrystalline tantalum.

36 MATERIALS SCIENCE↗