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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 OSTI2024

The ATLAS Workflow Management System Evolution in the LHC Run3 and towards the High-Luminosity LHC era

The ATLAS experiment has 18+ years of experience using workload management systems to deploy and develop workflows to process and to simulate data on the distributed computing infrastructure. Simulation, processing and analysis of LHC experiment data require the coordinated work of heterogeneous computing resources. In particular, the ATLAS experiment utilizes the resources of 250 computing centers worldwide, the power of supercomputing centres, and national, academic and commercial cloud computing resources. In this contribution, we present new techniques for cost-effectively improving efficiency introduced in workflow management system software. The evolution from a mesh framework to new types of computing facilities such as cloud and HPCs is described, as well as new types of production and analysis workflows.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2024

The integration of heterogeneous resources in the CMS Submission Infrastructure for the LHC Run 3 and beyond

While the computing landscape supporting LHC experiments is currently dominated by x86 processors at WLCG sites, this configuration will evolve in the coming years. LHC collaborations will be increasingly employing HPC and Cloud facilities to process the vast amounts of data expected during the LHC Run 3 and the future HL-LHC phase. These facilities often feature diverse compute resources, including alternative CPU architectures like ARM and IBM Power, as well as a variety of GPU specifications. Using these heterogeneous resources efficiently is thus essential for the LHC collaborations reaching their future scientific goals. The Submission Infrastructure (SI) is a central element in CMS Computing, enabling resource acquisition and exploitation by CMS data processing, simulation and analysis tasks. The SI must therefore be adapted to ensure access and optimal utilization of this heterogeneous compute capacity. Some steps in this evolution have been already taken, as CMS is currently using opportunistically a small pool of GPU slots provided mainly at the CMS WLCG sites. Additionally, Power9 processors have been validated for CMS production at the Marconi-100 cluster at CINECA. This note will describe the updated capabilities of the SI to continue ensuring the efficient allocation and use of computing resources by CMS, despite their increasing diversity. The next steps towards a full integration and support of heterogeneous resources according to CMS needs will also be reported.

Pérez-Calero Yzquierdo, Antonio↗
DOE OSTI2023

A hybrid machine-learning approach for analysis of methane hydrate formation dynamics in porous media with synchrotron CT imaging

Fast multi-phase processes in methane hydrate bearing samples pose a challenge for quantitative micro-computed tomography study and experiment steering due to complex tomographic data analysis involving time-consuming segmentation procedures. This is because of the sample's multi-scale structure, which changes over time, low contrast between solid and fluid materials, and the large amount of data acquired during dynamic processes. Here, a hybrid approach is proposed for the automatic segmentation of tomographic data from time-resolved imaging of methane gas-hydrate formation in sandy granular media, which includes a deep-learning 3D U-Net model. To prepare a training dataset for the 3D U-Net, a technique to automate data labeling based on sample-specific information about the mineral matrix immobility and occasional fluid movement in pores is proposed. Automatic segmentation allowed for studying properties of the hydrate growth in pores, as well as dynamic processes such as incremental flow and redistribution of pore brine. Results of the quantitative analysis showed that for typical gas-hydrate stability parameters (100 bar methane pressure, 7°C temperature) the rate of formation is slow (less than 1% per hour), after which the surface area of contact between brine and gas increases, resulting in faster formation (2.5% per hour). Hydrate growth reaches the saturation point after 11 h of the experiment. Finally, the efficacy of the proposed segmentation scheme in on-the-fly automatic data analysis and experiment steering with zooming to regions of interest is demonstrated.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗
DOE OSTI2022

Utilizing Sensitivity and Correlation Coefficients from MCNP and Whisper to Guide Microreactor Experiment Design

When designing experiments for full-scale reactor systems, MCNP®* and Whisper can be used to create neutronic models and compare the similarity of two nuclear systems via correlation coefficients for κ eff , effective multiplication factor. This thesis applies this framework to a conceptual heat-pipe, yttrium-hydride moderated microreactor system and experiments. The framework is intended as a supplement to other neutronics/thermal/multiphysics analyses and provides a concrete method to measure the neutronic similarity of two systems. By analyzing the shared nuclear data uncertainty, as well as sensitivity to nuclear data over all neutron energies, highly informative experiments can be designed to aid in the development of microreactor and other advanced reactor technologies and systems.

21 SPECIFIC NUCLEAR REACTORS AND ASSOCIATED PLANTS↗
NASA NTRSDate not supplied

High-precision predictions of properties of chemically disordered crystals

Multiple scattering theory (MST) combined with density functional theory (DFT) allows to predict properties of chemically disordered materials from the first principles. However, such predictions often suffer from the systematic errors, which depend on crystal geometry. Each computed property of a particular crystal structure typically has a relatively small random error and a larger systematic error. Cancellation of systematic errors allows more accurate predictions. We propose a computational methodology based on the subtraction of the systematic errors in MST. To exemplify it, we apply it to the precipitated alloys. Considering precipitation strengthening in Ni superalloys, we compute the relative enthalpies of the competing Ni3(Al,Ti)1 crystal structures with a chemical disorder on the Al+Ti sublattice. Such predicted composition-structure-property dependencies are useful for the guided design of the next-generation alloys with improved strength. Our predictions are validated by comparison with the results of other DFT methods (having a higher computational cost) and with experiment. We acknowledge funding of the guided design of stronger superalloys for airspace by NASA Aeronautics Research Mission Directorate (ARMD) via Transformational Tools and Technologies (TTT) Project.

Computational↗
DOE OSTI2024

Needed computations and computational capabilities for stellarators

Stellarator plasmas are externally controlled to a degree unparalleled by any other fusion concept, magnetic or inertial. This control is largely through the magnetic fields produced by external coils. The development of fusion energy could be expedited by carrying out remarkably straight-forward computations to define strategies for exploiting this external control. In addition to these computations, which have a reliability limited only by competence, certain physics areas that affect the development of stellarator power plants should have a more intense study. The low cost and speed with which computations can be carried out relative to experiments have implications for the development of fusion. Computations should be used to develop a strategy that to the extent possible allows major issues to be circumvented. Required computations for this strategy are the subject of this paper.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2018

Crosscut report: Exascale Requirements Reviews, March 9–10, 2017 – Tysons Corner, Virginia. An Office of Science review sponsored by: Advanced Scientific Computing Research, Basic Energy Sciences, Biological and Environmental Research, Fusion Energy Sciences, High Energy Physics, Nuclear Physics

The mission of the U.S. Department of Energy Office of Science (DOE SC) is the delivery of scientific discoveries and major scientific tools to transform our understanding of nature and to advance the energy, economic, and national security missions of the United States. To achieve these goals in today’s world requires investments in not only the traditional scientific endeavors of theory and experiment, but also in computational science and the facilities that support large-scale simulation and data analysis. The Advanced Scientific Computing Research (ASCR) program addresses these challenges in the Office of Science. ASCR’s mission is to discover, develop, and deploy computational and networking capabilities to analyze, model, simulate, and predict complex phenomena important to DOE. ASCR supports research in computational science, three high-performance computing (HPC) facilities — the National Energy Research Scientific Computing Center (NERSC) at Lawrence Berkeley National Laboratory and Leadership Computing Facilities at Argonne (ALCF) and Oak Ridge (OLCF) National Laboratories — and the Energy Sciences Network (ESnet) at Berkeley Lab. ASCR is guided by science needs as it develops research programs, computers, and networks at the leading edge of technologies. As we approach the era of exascale computing, technology changes are creating challenges for science programs in SC for those who need to use high performance computing and data systems effectively. Numerous significant modifications to today’s tools and techniques will be needed to realize the full potential of emerging computing systems and other novel computing architectures. To assess these needs and challenges, ASCR held a series of Exascale Requirements Reviews in 2015–2017, one with each of the six SC program offices,1 and a subsequent Crosscut Review that sought to integrate the findings from each. Participants at the reviews were drawn from the communities of leading domain scientists, experts in computer science and applied mathematics, ASCR facility staff, and DOE program managers in ASCR and the respective program offices. The purpose of these reviews was to identify mission-critical scientific problems within the DOE Office of Science (including experimental facilities) and determine the requirements for the exascale ecosystem that would be needed to address those challenges. The exascale ecosystem includes exascale computing systems, high-end data capabilities, efficient software at scale, libraries, tools, and other capabilities. This effort will contribute to the development of a strategic roadmap for ASCR compute and data facility investments and will help the ASCR Facility Division establish partnerships with Office of Science stakeholders. It will also inform the Office of Science research needs and agenda. The results of the six reviews have been published in reports available on the web at http://exascaleage.org/. This report presents a summary of the individual reports and of common and crosscutting findings, and it identifies opportunities for productive collaborations among the DOE SC program offices.

97 MATHEMATICS AND COMPUTING↗
NASA NTRS1972

Design of a specialized computer for on-line monitoring of cardiac stroke volume

The design of a specialized analog computer for on-line determination of cardiac stroke volume by means of a modified version of the pressure pulse contour method is presented. The design consists of an analog circuit for computation and a timing circuit for detecting necessary events on the pressure waveform. Readouts of arterial pressures, systolic duration, heart rate, percent change in stroke volume, and percent change in cardiac output are provided for monitoring cardiac patients. Laboratory results showed that computational accuracy was within 3 percent, while animal experiments verified the operational capability of the computer. Patient safety considerations are also discussed.

Webb, J. A., Jr.↗
NASA NTRS1982

Profiles of electrified drops and bubbles

Axisymmetric equilibrium shapes of conducting drops and bubbles, (1) pendant or sessile on one face of a circular parallel-plate capacitor or (2) free and surface-charged, are found by solving simultaneously the free boundary problem consisting of the augmented Young-Laplace equation for surface shape and the Laplace equation for electrostatic field, given the surface potential. The problem is nonlinear and the method is a finite element algorithm employing Newton iteration, a modified frontal solver, and triangular as well as quadrilateral tessellations of the domain exterior to the drop in order to facilitate refined analysis of sharply curved drop tips seen in experiments. The stability limit predicted by this computer-aided theoretical analysis agrees well with experiments.

Basaran, O. A.↗
NASA NTRS1985

Computational wing design in support of an NLF variable sweep transition flight experiment

A natural laminar flow outer panel wing glove has been designed for a variable sweep fighter aircraft using state-of-the-art computational techniques. Testing of the design will yield wing pressure and boundary-layer data under actual flight conditions and environment. These data will be used to enhance the understanding of the interaction between crossflow and Tollmien-Schlichting disturbances on boundary-layer transition. The outer wing panel was contoured such that a wide range of favorable pressure gradients could be obtained on the wing upper surface. Extensive computations were performed to support the design effort which relied on two- and three-dimensional transonic design and analysis techniques. A detailed description of the design procedure that evolved during this study is presented. Results on intermediate designs at various stages in the design process demonstrate how the various physical and aerodynamic constraints were integrated into the design. Final results of the glove design analyzed as part of the complete aircraft configuration with a full-potential wing/body analysis code indicate that the aerodynamic design objectives were met.

Waggoner, E. G.↗
NASA NTRS1988

Telescience at the University of California, Berkeley

The University of California at Berkeley (UCB) is a member of a university consortium involved in telescience testbed activities under the sponsorship of NASA. The Telescience Testbed Project consists of three experiments using flight hardware being developed for the Extreme Ultraviolet Explorer project at UCB's Space Sciences Laboratory. The first one is a teleoperation experiment investigating remote instrument control using a computer network such as the Internet. The second experiment is an effort to develop a system for operation of a network of remote workstations allowing coordinated software development, evaluation, and use by widely dispersed groups. The final experiment concerns simulation as a method to facilitate the concurrent development of instrument hardware and support software. Progress in these areas is described.

Chakrabarti, S.↗
NASA NTRS1987

Chemistry Research

Philip Morris research center scientists use a computer program called CECTRP, for Chemical Equilibrium Composition and Transport Properties, to gain insight into the behavior of atoms as they progress along the reaction pathway. Use of the program lets the scientist accurately predict the behavior of a given molecule or group of molecules. Computer generated data must be checked by laboratory experiment, but the use of CECTRP saves the researchers hundreds of hours of laboratory time since experiments must run only to validate the computer's prediction. Philip Morris estimates that had CECTRP not been available, at least two man years would have been required to develop a program to perform similar free energy calculations.

Source record↗
DOE OSTI2022

Hybrid Particle Swarm-Interpolation Algorithm for Improved Critical Experiment Design

The typical goal of designing a critical experiment is twofold: a system that is both critical and optimized for some other value. This value could be an energy-integrated sensitivity, percent fissions in a certain energy range, or some other value that can be calculated by a transport code. By simulating different combinations of reflector, moderator, and fuel thicknesses a designer can identify such a desirable configuration. The domain of all possible combinations of these thicknesses is referred to as the experiment search space. As more dimensions are added, the search space increases in size exponentially. For a three-dimensional case, which includes three thickness values between zero and ten centimeters to the nearest tenth of a millimeter, a total of 1,000 3 , configurations exists. Rather than check each configuration individually, which would be extremely computationally expensive, it has been shown to be more efficient to use a conventional particle swarm optimization (PSO) algorithm to identify critical and optimal configurations. This work presents the theory and implementation of a novel hybrid PSO interpolation algorithm to perform these optimizations faster than a conventional PSO algorithm. To demonstrate this, an example optimization will be carried out by the conventional and hybrid PSO algorithms and their performances will be compared.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗
NASA NTRS1985

Mass resolution optimization in a large isotopic composition experiment

A range-energy experiment was built to measure the isotopic composition of galactic cosmic rays. An enrichment of neutron rich isotopes, 22Ne and (25Mg + 26Mg) in particular, when compared to the solar composition is shown. A rich statistics measurement of these and other neutron-rich isotopes in the galactic flux yields information to the source of these particles. A computer simulation of the experiment was used to estimate the instrument resolution. The Cherenkov detector light collection efficiency, was calculated. Absorption of light in the radiator was considered to determine the optimum Cherenkov medium thickness. The experiment will determine the isotopic composition for the elements neon through argon in the energy range 300 to 800 MeV per nucleon.

Esposito, J. A.↗
DOE OSTI2022

Verification of Revised and Upcoming Nuclear Data Sensitivity MCNP Features [Poster]

Nuclear data is ubiquitous across nuclear applications. Improved nuclear data means more accurate simulations. Past focus on k eff caused compensating error and areas of unvalidated nuclear data. Sensitivity can be used to optimize experiments to focus on specific areas. Sensitivity capabilities must be expanded and improved to design multivariate experiments focused on nuclear data needs.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗
DOE OSTI2024

Provable bounds for noise-free expectation values computed from noisy samples

Quantum computing has emerged as a powerful computational paradigm capable of solving problems beyond the reach of classical computers. However, today’s quantum computers are noisy, posing challenges to obtaining accurate results. Here, we explore the impact of noise on quantum computing, focusing on the challenges in sampling bit strings from noisy quantum computers and the implications for optimization and machine learning. We formally quantify the sampling overhead to extract good samples from noisy quantum computers and relate it to the layer fidelity, a metric to determine the performance of noisy quantum processors. Further, we show how this allows us to use the conditional value at risk of noisy samples to determine provable bounds on noise-free expectation values. We discuss how to leverage these bounds for different algorithms and demonstrate our findings through experiments on real quantum computers involving up to 127 qubits. The results show strong alignment with theoretical predictions.

97 MATHEMATICS AND COMPUTING↗
NASA NTRS1977

A general method for calculating three-dimensional compressible laminar and turbulent boundary layers on arbitrary wings

The method described utilizes a nonorthogonal coordinate system for boundary-layer calculations. It includes a geometry program that represents the wing analytically, and a velocity program that computes the external velocity components from a given experimental pressure distribution when the external velocity distribution is not computed theoretically. The boundary layer method is general, however, and can also be used for an external velocity distribution computed theoretically. Several test cases were computed by this method and the results were checked with other numerical calculations and with experiments when available. A typical computation time (CPU) on an IBM 370/165 computer for one surface of a wing which roughly consist of 30 spanwise stations and 25 streamwise stations, with 30 points across the boundary layer is less than 30 seconds for an incompressible flow and a little more for a compressible flow.

Cebeci, T.↗
DOE OSTI2017

Mining Materials Design Rules from Data: The Example of Polymer Dielectrics

Mining of currently available and evolving materials databases to discover structure–chemistry–property relationships is critical to developing an accelerated materials design framework. The design of new and advanced polymeric dielectrics for capacitive energy storage has been hampered by the lack of sufficient data encompassing wide enough chemical spaces. Here, data mining and analysis techniques are applied on a recently presented computational data set of around 1100 organic polymers, organometallic polymers, and related molecular crystals, in order to obtain qualitative understanding of the origins of dielectric and electronic properties. By probing the relationships between crucial chemical and structural features of materials and their dielectric constant and band gap, design rules are devised for optimizing either property. Learning from this data set provides guidance to experiments and to future computations, as well as a way of expanding the pool of promising polymer candidates for dielectric applications.

36 MATERIALS SCIENCE↗