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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 595 records · Page 33
All sourcesNASA NTRSDOE OSTI
DOE OSTI2011

Quantum Monte Carlo Endstation for Petascale Computing

The major achievements enabled by QMC Endstation grant include * Performance improvement on clusters of x86 multi-core systems, especially on Cray XT systems * New and improved methods for the wavefunction optimizations * New forms of trial wavefunctions * Implementation of the full application on NVIDIA GPUs using CUDA The scaling studies of QMCPACK on large-scale systems show excellent parallel efficiency up to 216K cores on Jaguarpf (Cray XT5). The GPU implementation shows speedups of 10-15x over the CPU implementation on older generation of x86. We have implemented hybrid OpenMP/MPI scheme in QMC to take advantage of multi-core shared memory processors of petascale systems. Our hybrid scheme has several advantages over the standard MPI-only scheme. * Memory optimized: large read-only data to store one-body orbitals and other shared properties to represent the trial wave function and many-body Hamiltonian can be shared among threads, which reduces the memory footprint of a large-scale problem. * Cache optimized: the data associated with an active Walker are in cache during the compute-intensive drift-diffusion process and the operations on an Walker are optimized for cache reuse. Thread-local objects are used to ensure the data affinity to a thread. * Load balanced: Walkers in an ensemble are evenly distributed among threads and MPI tasks. The two-level parallelism reduces the population imbalance among MPI tasks and reduces the number of point-to-point communications of large messages (serialized objects) for the Walker exchange. * Communication optimized: the communication overhead, especially for the collective operations necessary to determine ET and measure the properties of an ensemble, is significantly lowered by using less MPI tasks. The multiple forms of parallelism afforded by QMC algorithms make them ideal candidates for acceleration in the many-core paradigm. We presented the results of our effort to port the QMCPACK simulation code to the NVIDIA CUDA GPU platform. We restructured the CPU algorithms to express additional parallelism, minimize GPU-CPU communication, and efficiently utilize the GPU memory hierarchy. Using mixed precision on GT200 GPUs and MPI for intercommunication and load balancing, we observe typical full-application speedups of approximately 10x to 15x relative to quad-core Xeon CPUs alone, while reproducing the double-precision CPU results within statistical error. We developed an all-electron quantum Monte Carlo (QMC) method for solids that does not rely on pseudopotentials, and used it to construct a primary ultra-high-pressure calibration based on the equation of state of cubic boron nitride. We computed the static contribution to the free energy with the QMC method and obtained the phonon contribution from density functional theory, yielding a high-accuracy calibration up to 900 GPa usable directly in experiment. We computed the anharmonic Raman frequency shift with QMC simulations as a function of pressure and temperature, allowing optical pressure calibration. In contrast to present experimental approaches, small systematic errors in the theoretical EOS do not increase with pressure, and no extrapolation is needed. This all-electron method is applicable to first-row solids, providing a new reference for ab initio calculations of solids and benchmarks for pseudopotential accuracy. We compared experimental and theoretical results on the momentum distribution and the quasiparticle renormalization factor in sodium. From an x-ray Compton-profile measurement of the valence-electron momentum density, we derived its discontinuity at the Fermi wavevector finding an accurate measure of the renormalization factor that we compared with quantum-Monte-Carlo and G0W0 calculations performed both on crystalline sodium and on the homogeneous electron gas. Our calculated results are in good agreement with the experiment. We have been studying the heat of formation for various Kubas complexes of molecular hydrogen on Ti(1,2)ethylene-nH2 using Diffusion Monte Carlo. This work has been started and is ongoing. We are studying systems involving 1 and 2 Ti bonding sites with up to 10 hydrogen molecules in numerous configurations. This work will establish a benchmark that will test the accuracy of density functional calculations and establish the feasibility of our methods for similar systems.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2016

Benchmarking Data for the Proposed Signature of Used Fuel Casks

A set of benchmarking measurements to test facets of the proposed extended storage signature was conducted on May 17, 2016. The measurements were designed to test the overall concept of how the proposed signature can be used to identify a used fuel cask based only on the distribution of neutron sources within the cask. To simulate the distribution, 4 Cf-252 sources were chosen and arranged on a 3x3 grid in 3 different patterns and raw neutron totals counts were taken at 6 locations around the grid. This is a very simplified test of the typical geometry studied previously in simulation with simulated used nuclear fuel.

11 NUCLEAR FUEL CYCLE AND FUEL MATERIALS↗
DOE OSTI2014

Development of a versatile hybrid testing system for seismic experimentation

The hybrid testing method for earthquake engineering was developed to evaluate the seismic performance of civil structural systems. During hybrid testing, part of the structure, called physical substructure, is physically tested using hydraulic loading equipment while the rest of the structure, named numerical substructure, is numerically simulated with a computer model. Thus, hybrid testing allows a complex physical substructure being tested experimentally, while the relatively simple part of the structure is numerically simulated to economically obtain the full structural response. Recently, a versatile hybrid testing system was built at Western Michigan University consisting of a shake table, an actuator/reaction system, and an advanced hybrid testing controller. Such a testing system is capable of conducting various seismic experiments such as displacement-based pseudodynamic substructure testing as well as force-based real time dynamic hybrid testing. Because of its versatility and easy operation at the benchmark scale, the developed testing system is particularly suitable for the development of advanced hybrid testing techniques and, earthquake engineering education/outreach activities. The development of the testing system is described in this article focusing on the hardware and software integrations. A three story shake table hybrid test is presented as an example to demonstrate the system’s capability and feasibility.

42 ENGINEERING↗
DOE OSTI2019

Better Engineering with Testbeds to Reduce Uncertainties in Simulations and Tests

Testbeds to Reduce Uncertainties in Simulations and Tests (TRUST) -- formerly Benchmark Extensible Tractable Testbed Engineering Resource (LA-UR-16-23828) -- are experiments, with accompanying models and simulations, that support engineering capability development by helping to identify weaknesses and address needs. Weapon systems, subassemblies, and components are often complex and difficult to test and analyze, resulting in low confidence and high uncertainties in experimental and simulated results. The complexities make it difficult to distinguish between inherent uncertainties and errors due to insufficient capabilities. TRUST will first use simplified geometries and materials such that testing, data collection, modeling and simulation can be accomplished with high confidence and low uncertainty. Modifications and combinations of simple and well characterized TRUST can then be used to increase complexity in order to reproduce relevant mechanics and identify weaknesses. The ultimate goal is to help improve capabilities and increase confidence by building TRUST. This document presents the motivation, concept, benefits and examples for TRUST.

42 ENGINEERING↗
DOE OSTI2024

Benchmarking MELCOR's NAC Package to ABCOVE Tests AB5 and AB6

This report presents analyses of the AB5 and AB6 ABCOVE sodium spray fire experiments with the MELCOR code. This code simulates the progression of accident events for analysis and auditing purposes of nuclear facilities during accident conditions. Historically, the ABCOVE experiments have contributed to the validation of aerosol physics and related phenomena. Given advancements in sodium-cooled reactor designs, characterization of the sodium spray combustion may further the review and validation of newly incorporated sodium properties and physics packages, namely, the sodium equations of state (EOS) and the sodium combustion (NAC) package within MELCOR. By analyzing the AB5 and AB6 experiments with and without the NAC package, sodium specificity for spray combustion and aerosol formation as well as speciation of the combustion products are reviewed with the new packages. This effort provides code users with a demonstration of the current code capabilities. This report provides the current best practices for the NAC package as well as a discussion of any issues observed while performing the presented analyses.

22 GENERAL STUDIES OF NUCLEAR REACTORS↗
DOE OSTI2025

Benchmarking MELCOR's NAC Package to ABCOVE Test AB7

This report presents analyses of the AB7 ABCOVE sodium spray fire experiment with the MELCOR code. This code simulates the progression of accident events for analysis and auditing purposes of nuclear facilities during accident conditions. Historically, the ABCOVE experiments have contributed to the validation of aerosol physics and related phenomena. Given advancements in sodium-cooled reactor designs, characterization of the sodium spray combustion may further the review and validation of newly incorporated sodium properties and physics packages, namely, the sodium equations of state (EOS) and the sodium combustion (NAC) package within MELCOR. Previously, the AB5 and AB6 experiments were analyzed with and without the NAC package. This work builds on the previous analyses with a demonstration of the current code capabilities of MELCOR with a more mild Na spray and pool fire scenario.

22 GENERAL STUDIES OF NUCLEAR REACTORS↗
DOE OSTI2014

A flux-matched gyrokinetic analysis of DIII-D L-mode turbulence

Previous nonlinear gyrokinetic simulations of specific DIII-D L-mode cases have been found to significantly underpredict the ion heat transport and associated density and temperature fluctuation levels by up to almost one of order of magnitude in the outer-core domain, i.e., roughly in the last third of the minor radius. Since then, this so-called shortfall issue has been subject to various speculations on possible reasons and furthermore motivation for a number of dedicated comparisons for L-mode plasmas in comparable machines. However, only a rather limited number of simulations and gyrokinetic codes has been applied to the original scenario, thus calling for further dedicated investigations in order to broaden the scientific basis. The present work contributes along these lines by employing another well-established gyrokinetic code in a numerically and physically comprehensive manner. Contrary to the previous studies, only a mild underprediction is observed at the outer radial positions which can furthermore be overcome by varying the ion temperature gradient within the error bars associated with the experimental measurement. The significance and reliability of these simulations are demonstrated by benchmarks, numerical convergence tests, and furthermore by extensive validation studies. The latter involve cross-phase and cross-power spectra analyses of various fluctuating quantities and confirm a high degree of realism. The code discrepancies come as a surprise since the involved software packages had been benchmarked repeatedly and very successfully in the past. Further collaborative effort in identifying the underlying difference is hence required.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2018

Development of cone-wedge-ring-expansion test to evaluate the tensile HOOP properties of nuclear fuel cladding

Here, we report the development of a cone wedge ring expansion test method to determine the tensile hoop properties of irradiated nuclear fuel cladding in a hot cell. A closed-form solution was developed to explicitly relate the hoop stress σ θ to the axial piston loading using the scale factor χ and the shear stress correction factor α, where the χ and α factors are used to convert the applied piston load and the radial dilatation of the ring into the tensile hoop stress-strain curve. The applicability of this new test method was demonstrated by successfully evaluating ring specimens of Zr-4 alloy to failure. The ring specimens deformed uniformly in the axial and circumferential directions until onset of necking. The χ and α factors were successfully determined by using a finite-element stress analysis that benchmarked with applied test load and total work to account for frictional forces and the associated energies dissipation between the different sliding components of the testing system. The tensile hoop strength values obtained using the proposed cone-wedge-ring-expansion test method were 10% higher than values obtained from the tensile evaluation of the cladding material along the axial direction. In conclusion, the variability in results was found to be within the range reported in the literature.

11 NUCLEAR FUEL CYCLE AND FUEL MATERIALS↗
DOE OSTI2025

MS25: Materials Science-Focused Benchmark Data Set for Machine Learning Interatomic Potentials

Here, we present MS25, a benchmark data set for evaluating machine learning interatomic potentials (MLIPs) across diverse materials-relevant systems including MgO surfaces, liquid water, zeolites, a catalytic Pt surface reaction, high-entropy alloys (HEAs), and disordered Zr-oxides. Five MLIP architectures (MACE, NequIP, Allegro, MTP, and Torch-ANI) are trained and tested, focusing not only on traditional metrics (energies, forces, and stresses) but also explicitly validating derived physical observables such as lattice constants, volumes, and reaction barriers. We find that most models reach comparable accuracy on standard error metrics across the simple systems, although equivariant MLIPs offer 1.5–2× improvements over nonequivariant MLIPs in energy and force error for structurally complex or compositionally disordered environments such as HEAs and Zr–O systems. Our analysis highlights that low errors in energy and force predictions do not guarantee reliable observables, emphasizing the necessity of explicit validation. We demonstrate limitations in cross-framework transferability, as models trained on one zeolite framework (CHA) fail to reliably generalize to predictions of structurally distinct frameworks (e.g., MFI). Size-extensive tests show some dependence on system size for MgO, resulting from forced periodicity. The HEA and Zr–O data sets are identified as challenging tests for future benchmarks and MLIP model architecture developments as they show significant differentiation in error between MLIP architectures and are still relatively difficult at 1000 training images. Moving forward, we recommend that benchmarking efforts shift their focus from marginal accuracy improvements in energy and force errors toward identifying and understanding model failure modes, rigorously assessing transferability, and evaluating how their errors affect observable predictions. For researchers looking to choose an MLIP architecture, we suggest selecting equivariant MLIP architectures if the complexity of the system is a challenge. For simple materials problems, auxiliary features such as integration with molecular dynamics engines, trade-offs between computational data set generation cost vs MLIP inference speed, and framework integration may play a more important decision factor than small differences in error metrics that are unlikely to matter for production-level research.

chemical structure↗
DOE OSTI2022

Assessment of four strain energy decomposition methods for phase field fracture models using quasi-static and dynamic benchmark cases

Abstract Strain energy decomposition methods in phase field fracture models separate strain energy that contributes to fracture from that which does not. However, various decomposition methods have been proposed in the literature, and it can be difficult to determine an appropriate method for a given problem. The goal of this work is to facilitate the choice of strain decomposition method by assessing the performance of three existing methods (spectral decomposition of the stress or the strain and deviatoric decomposition of the strain) and one new method (deviatoric decomposition of the stress) with several benchmark problems. In each benchmark problem, we compare the performance of the four methods using both qualitative and quantitative metrics. In the first benchmark, we compare the predicted mechanical behavior of cracked material. We then use four quasi-static benchmark cases: a single edge notched tension test, a single edge notched shear test, a three-point bending test, and a L-shaped panel test. Finally, we use two dynamic benchmark cases: a dynamic tensile fracture test and a dynamic shear fracture test. All four methods perform well in tension, the two spectral methods perform better in compression and with mixed mode (though the stress spectral method performs the best), and all the methods show minor issues in at least one of the shear cases. In general, whether the strain or the stress is decomposed does not have a significant impact on the predicted behavior.

Zhang, Shuaifang↗
NASA NTRS1990

A two-step iterative method for evolving nonlinear acoustic systems to a steady-state

A new approach for evolving two-dimensional nonlinear acoustic systems with flow to a steady state is presented. The approach is a two-step iterative method which is tested on a benchmark acoustic problem for which an exact analytical solution is available. Results are also calculated for a nonlinear acoustic problem for which an exact analytical solution is not known. Results indicate that the two-step method represents a powerful, efficient, and stable method for evolving two-dimensional acoustic systems to a steady state, and that the method is applicable to any number of spatial dimensions and to other hyperbolic systems. It is noted that for the benchmark problem only a single iteration on the method is required when the transient and steady-state field are of the same order of magnitude; however, four iterations are required when the steady-state field is several orders of magnitude smaller than the transient field. This method requires six iterations before achieving a steady state for the nonlinear test problem.

Watson, Willie R.↗
DOE OSTI2018

Combination of searches for heavy resonances decaying into bosonic and leptonic final states using 36 fb - 1 of proton-proton collision data at s = 13 TeV with the ATLAS detector

Searches for new heavy resonances decaying into different pairings of W, Z, or Higgs bosons, as well as directly into leptons, are presented using a data sample corresponding to 36.1 fb -1 of pp collisions at $ \sqrt{s}=13 $ TeV collected during 2015 and 2016 with the ATLAS detector at the CERN Large Hadron Collider. Analyses selecting bosonic decay modes in the qqqq, ννqq, ℓνqq, ℓℓqq, ℓνℓν, ℓℓνν, ℓνℓℓ, ℓℓℓℓ, qqbb, ννbb, ℓνbb, and ℓℓbb final states are combined, searching for a narrow-width resonance. Likewise, analyses selecting the leptonic ℓν and ℓℓ final states are also combined. These two sets of analyses are then further combined. No significant deviation from the Standard Model predictions is observed. Three benchmark models are tested: a model predicting the existence of a new heavy scalar singlet, a simplified model predicting a heavy vector-boson triplet, and a bulk Randall-Sundrum model with a heavy spin-2 Kaluza-Klein excitation of the graviton. Cross section limits are set at the 95% confidence level using an asymptotic approximation and are compared with predictions for the benchmark models. These limits are also expressed in terms of constraints on couplings of the heavy vector-boson triplet to quarks, leptons, and the Higgs boson. The data exclude a heavy vector-boson triplet with mass below 5.5 TeV in a weakly coupled scenario and 4.5 TeV in a strongly coupled scenario, as well as a Kaluza-Klein graviton with mass below 2.3 TeV.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2020

Call for Participation: Collaborative Benchmarking of Functional-Structural Root Architecture Models. The Case of Root Water Uptake

Three-dimensional models of root growth, architecture and function are becoming important tools that aid the design of agricultural management schemes and the selection of beneficial root traits. However, while benchmarking is common in many disciplines that use numerical models, such as natural and engineering sciences, functional-structural root architecture models have never been systematically compared. The following reasons might induce disagreement between the simulation results of different models: different representation of root growth, sink term of root water and solute uptake and representation of the rhizosphere. Presently, the extent of discrepancies is unknown, and a framework for quantitatively comparing functional-structural root architecture models is required. We propose, in a first step, to define benchmarking scenarios that test individual components of complex models: root architecture, water flow in soil and water flow in roots. While the latter two will focus mainly on comparing numerical aspects, the root architectural models have to be compared at a conceptual level as they generally differ in process representation. Therefore, defining common inputs that allow recreating reference root systems in all models will be a key challenge. In a second step, benchmarking scenarios for the coupled problems are defined. We expect that the results of step 1 will enable us to better interpret differences found in step 2. This benchmarking will result in a better understanding of the different models and contribute toward improving them. Improved models will allow us to simulate various scenarios with greater confidence and avoid bugs, numerical errors or conceptual misunderstandings. This work will set a standard for future model development.

Plant Sciences↗
DOE OSTI2023

SYNCA: A Synthetic Cyclotron Antenna for the Project 8 Collaboration

Cyclotron Radiation Emission Spectroscopy (CRES) is a technique for measuring the kinetic energy of charged particles through a precision measurement of the frequency of the cyclotron radiation generated by the particle's motion in a magnetic field. The Project 8 collaboration is developing a next-generation neutrino mass measurement experiment based on CRES. One approach is to use a phased antenna array, which surrounds a volume of tritium gas, to detect and measure the cyclotron radiation of the resulting β-decay electrons. To validate the feasibility of this method, Project 8 has designed a test stand to benchmark the performance of an antenna array at reconstructing signals that mimic those of genuine CRES events. To generate synthetic CRES events, a novel probe antenna has been developed, which emits radiation with characteristics similar to the cyclotron radiation produced by charged particles in magnetic fields. This paper outlines the design, construction, and characterization of this Synthetic Cyclotron Antenna (SYNCA). Furthermore, we perform a series of measurements that use the SYNCA to test the position reconstruction capabilities of the digital beamforming reconstruction technique. Finally, we find that the SYNCA produces radiation with characteristics closely matching those expected for cyclotron radiation and reproduces experimentally the phenomenology of digital beamforming simulations of true CRES signals.

47 OTHER INSTRUMENTATION↗
DOE OSTI2020

Building fault detection data to aid diagnostic algorithm creation and performance testing

It is estimated that approximately 4-5% of national energy consumption can be saved through corrections to existing commercial building controls infrastructure and resulting improvements to efficiency. Correspondingly, automated fault detection and diagnostics (FDD) algorithms are designed to identify the presence of operational faults and their root causes. A diversity of techniques is used for FDD spanning physical models, black box, and rule-based approaches. A persistent challenge has been the lack of common datasets and test methods to benchmark their performance accuracy. This article presents a first of its kind public dataset with ground-truth data on the presence and absence of building faults. This dataset spans a range of seasons and operational conditions and encompasses multiple building system types. It contains information on fault severity, as well as data points reflective of the measurements in building control systems that FDD algorithms typically have access to. The data were created using simulation models as well as experimental test facilities, and will be expanded over time.

32 ENERGY CONSERVATION, CONSUMPTION, AND UTILIZATI↗