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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 433 records · Page 24
All sourcesNASA NTRSDOE OSTI
DOE OSTI2016

Benchmark problems for numerical implementations of phase field models

Here, we present the first set of benchmark problems for phase field models that are being developed by the Center for Hierarchical Materials Design (CHiMaD) and the National Institute of Standards and Technology (NIST). While many scientific research areas use a limited set of well-established software, the growing phase field community continues to develop a wide variety of codes and lacks benchmark problems to consistently evaluate the numerical performance of new implementations. Phase field modeling has become significantly more popular as computational power has increased and is now becoming mainstream, driving the need for benchmark problems to validate and verify new implementations. We follow the example set by the micromagnetics community to develop an evolving set of benchmark problems that test the usability, computational resources, numerical capabilities and physical scope of phase field simulation codes. In this paper, we propose two benchmark problems that cover the physics of solute diffusion and growth and coarsening of a second phase via a simple spinodal decomposition model and a more complex Ostwald ripening model. We demonstrate the utility of benchmark problems by comparing the results of simulations performed with two different adaptive time stepping techniques, and we discuss the needs of future benchmark problems. The development of benchmark problems will enable the results of quantitative phase field models to be confidently incorporated into integrated computational materials science and engineering (ICME), an important goal of the Materials Genome Initiative.

36 MATERIALS SCIENCE↗
DOE OSTI2021

High-order algorithmic developments and optimizations for large-scale GPU-accelerated simulations (Milestone CEED-MS36)

The goal of this milestone was to improve the high-order software ecosystem for CEED-enabled ECP applications by making progress on efficient matrix-free kernels targeting forthcoming ECP architectures. These kernels included matrix-free preconditioning and the development of new set of CEED solver bake-off problems. As part of this milestone, we also released the next version of the CEED software stack, CEED-4.0, reported on results from several application collaborations, and documented the efforts of porting to AMD GPUs for Frontier and other modern architectures, such as Fugaku. The specific tasks addressed in this milestone were: (1) Port and run CEED benchmarks/miniapps on Frontier EA systems; (2) Demonstrate performant libCEED integration in MFEM, Nek and applications; (3) Matrix-free preconditioning of high-order operators; (4) Benchmark problems for fast high-order solvers on GPU platforms; and (5) Public release of CEED-4.0. The artifacts delivered include the next version of the CEED software stack, CEED-4.0, the next libCEED release, libCEED-0.8, and a number of developments integrated within applications to improve their GPU and CPU performance and capabilities. See the CEED website, https://ceed.exascaleproject.org and the CEED GitHub organization, https://github.com/ceed for more details.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2013

241-AW Tank Farm Construction Extent of Condition Review for Tank Integrity

This report provides the results of an extent of condition construction history review for the 241-AW tank farm. The construction history of the 241-AW tank farm has been reviewed to identify issues similar to those experienced during tank AY-102 construction. Those issues and others impacting integrity are discussed based on information found in available construction records, using tank AY-102 as the comparison benchmark. In the 241-AW tank farm, the fourth double-shell tank farm constructed, similar issues as those with tank 241-AY-102 construction occurred. The overall extent of similar and affect on 241-AW tank farm integrity is described herein.

12 MANAGEMENT OF RADIOACTIVE AND NON-RADIOACTIVE W↗
DOE OSTI2017

Automatic and Transparent Resource Contention Mitigation for Improving Large-Scale Parallel File System Performance

Proportional to the scale increases in HPC systems, many scientific applications are becoming increasingly data intensive, and parallel I/O has become one of the dominant factors impacting the large-scale HPC application performance. On a typical large-scale HPC system, we have observed that the lack of a global workload coordination coupled with the shared nature of storage systems cause load imbalance and resource contention over the end-to-end I/O paths resulting in severe performance degradation. I/O load imbalance on HPC systems is generally a self-inflicted wound and mostly occurs between the I/O paths and resources consumed by each individual job. In this paper, we introduce TAPP-IO, a dynamic, shared load balancing framework for mitigating resource contention. TAPP-IO extends our previous work and solves two major limitations: First, it transparently intercepts file creation calls during runtime to balance the workload over all available storage targets. The usage of TAPP-IO requires no application source code modifications and is independent from any I/O middleware. The framework can be applied to almost any HPC platform and is suitable for systems that lack a centralized file system resource manager. Second, the framework proposes a new placement strategy to support not only file-per-process I/O, but also single shared file I/O. This opens the door to a new class of scientific applications that can leverage the placement library for improved performance. We demonstrate the effectiveness of our integration on the Titan system at the Oak Ridge National Laboratory. Our experiments with a synthetic benchmark and real-world HPC workload show that, even in a noisy production environment, TAPP-IO can improve large-scale application performance significantly.

Neuwirth, Sarah↗
DOE OSTI2014

Robust and efficient variational fitting of Fock exchange

We propose a new variational fitting approach for Fock exchange that requires only the calculation of analytical three-center electron repulsion integrals. It relies on localized molecular orbitals and Hermite Gaussian auxiliary functions. The working equations along with a detailed description of the implementation are presented. The computational performance of the new algorithm is analyzed by benchmark calculations on systems with different dimensionality. Comparison with standard four-center and three-center electron repulsion integral Hartree-Fock calculations shows an excellent accuracy-performance relation.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2024

Modeling Enhancements, Cross-Section Generation Updates, and Benchmarking with Shift

This technical report documents the modeling enhancements, cross-section generation updates, and bench marking with the Shift Monte Carlo code performed under the US Department of Energy Nuclear Energy Advanced Modeling and Simulation Program in FY 2024. The work performed included several modeling enhancements, such as integration of cross-section generation in Titan and the ability to produce microscopic multigroup cross sections with Shift. Benchmarking of the cross sections produced by Shift and the two-step workflow with Griffin was performed for three problems: the Advanced Breeder Test Reactor, a generic pebble bed reactor, and a TRISO heat pipe microreactor. Comparisons of results from these benchmark problems were done with Serpent, OpenMC, and Griffin. These enhancements provide a robust foundation for applying Shift for both reference and two-step neutronics analysis for advanced reactor simulation.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2019

Setting a baseline for Integrated Landscape Design: Cost and risk assessment in herbaceous feedstock supply chains

The literature on bioenergy has pointed out that financial risks and limited performance benchmarks are leading barriers to wide-spread industry expansion. The purpose of this paper is to document a baseline cost and risk assessment from the perspective of biorefinery management for two herbaceous feedstocks, switchgrass and corn stover, in an application of Integrated Landscape Design (ILD). Integrating energy crops into row crops has attracted considerable attention leading to a variety of ways to implement ILD. However, variation in production conditions, different methods of implementing unit operations, and technology performance variability are among many factors leading to financial risk facing biorefineries from feedstock supply based on ILD. Utilizing data from field-based trials on switchgrass and corn stover in Virginia and Iowa in the United States, we estimate feedstock logistics cost and characterize it by a distribution of potential outcomes. The results show that, across fields included in the study, logistics cost for switchgrass vary from 73 per Mg to 171 per Mg. For corn stover, the inter-field variation in cost ranges from 83 per Mg to 105 per Mg. Results for intra-field uncertainty show that the cost for switchgrass ranges from 58 per Mg to 74 per Mg, and for corn stover they range from 50 per Mg to 65 per Mg. Furthermore, these results inform a baseline from which improvements in ILD can be compared, and provide biorefinery management with a starting point for cost and risk estimates of feedstock from ILD.

09 BIOMASS FUELS↗
DOE OSTI2015

3D RISM theory with fast reciprocal-space electrostatics

The calculation of electrostatic solute-solvent interactions in 3D RISM (“three-dimensional reference interaction site model”) integral equation theory is recast in a form that allows for a computational treatment analogous to the “particle-mesh Ewald” formalism as used for molecular simulations. In addition, relations that connect 3D RISM correlation functions and interaction potentials with thermodynamic quantities such as the chemical potential and average solute-solvent interaction energy are reformulated in a way that calculations of expensive real-space electrostatic terms on the 3D grid are completely avoided. These methodical enhancements allow for both, a significant speedup particularly for large solute systems and a smoother convergence of predicted thermodynamic quantities with respect to box size, as illustrated for several benchmark systems.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2015

Reactor Pressure Vessel Fracture Analysis Capabilities in Grizzly

Efforts have been underway to develop fracture mechanics capabilities in the Grizzly code to enable it to be used to perform deterministic fracture assessments of degraded reactor pressure vessels (RPVs). Development in prior years has resulted a capability to calculate -integrals. For this application, these are used to calculate stress intensity factors for cracks to be used in deterministic linear elastic fracture mechanics (LEFM) assessments of fracture in degraded RPVs. The -integral can only be used to evaluate stress intensity factors for axis-aligned flaws because it can only be used to obtain the stress intensity factor for pure Mode I loading. Off-axis flaws will be subjected to mixed-mode loading. For this reason, work has continued to expand the set of fracture mechanics capabilities to permit it to evaluate off-axis flaws. This report documents the following work to enhance Grizzly’s engineering fracture mechanics capabilities for RPVs: • Interaction Integral and -stress: To obtain mixed-mode stress intensity factors, a capability to evaluate interaction integrals for 2D or 3D flaws has been developed. A -stress evaluation capability has been developed to evaluate the constraint at crack tips in 2D or 3D. Initial verification testing of these capabilities is documented here. • Benchmarking for axis-aligned flaws: Grizzly’s capabilities to evaluate stress intensity factors for axis-aligned flaws have been benchmarked against calculations for the same conditions in FAVOR. • Off-axis flaw demonstration: The newly-developed interaction integral capabilities are demon- strated in an application to calculate the mixed-mode stress intensity factors for off-axis flaws. • Other code enhancements: Other enhancements to the thermomechanics capabilities that relate to the solution of the engineering RPV fracture problem are documented here.

22 GENERAL STUDIES OF NUCLEAR REACTORS↗
DOE OSTI2024

Identifying Topological Defects in Lamellar Phases through Contour Analysis of Complex Wave Fields

Lamellar phases frequently contain structural imperfections that significantly affect their behaviors and properties. Our previous research successfully reconstructed real-space configurations of defective lamellar phases from diffuse scattering patterns, indicating the presence of phase vortices as a potential method for identifying topological defects disrupting the smectic ordering. Here, this report presents a mathematical framework using regularized wave fields to represent defective lamellar structures in real space. Phase singularities, resulting from the interference of random waves and indicating lamellar order disruption, are identified through a contour integral. These wave fields, derived from coherent scattering in reciprocal space, were validated via computational benchmarks analyzing small-angle neutron scattering data from AOT surfactant solutions, facilitating further statistical analysis of the defects. Our study highlights the potential to extract meaningful information about topological defects in lyotropic phases by inversely analyzing experimentally measured two-point static correlations. Our method allows for detailed structural analysis of various lyotropic phases, both particulate and nonparticulate, in their quiescent states and facilitates quantitative investigation of defects’ role in phase transitions. By integrating small-angle scattering, deep learning, and vortex tangle analysis, our comprehensive approach shows promise in addressing complex challenges in the structural analysis of soft matter systems.

36 MATERIALS SCIENCE↗
DOE OSTI2013

MC21 analysis of the MIT PWR benchmark: Hot zero power results

MC21 Monte Carlo results have been compared with hot zero power measurements from an operating pressurized water reactor (PWR), as specified in a new full core PWR performance benchmark from the MIT Computational Reactor Physics Group. Included in the comparisons are axially integrated full core detector measurements, axial detector profiles, control rod bank worths, and temperature coefficients. Power depressions from grid spacers are seen clearly in the MC21 results. Application of Coarse Mesh Finite Difference (CMFD) acceleration within MC21 has been accomplished, resulting in a significant reduction of inactive batches necessary to converge the fission source. CMFD acceleration has also been shown to work seamlessly with the Uniform Fission Site (UFS) variance reduction method. (authors)

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

NASA BPS Reduced Gravity Integrated Computational Materials Engineering (ICME) Study

The Biological and Physical Sciences (BPS) Division of NASA’s Science Mission Directorate (SMD), and its predecessors, has sponsored extensive flight and ground experiments yielding benchmark datasets in many materials science research areas including thermophysical properties and solidification microstructure formation and evolution. The subject study sought to motivate and focus BPS’s engagement within the broader Integrated ICME community to understand the phenomena underlying material processing, structure, and properties in the microgravity environment of space and to support future space exploration efforts.

Louise Littles↗
DOE OSTI2024

Benchmarking Optimizers for Qumode State Preparation with Variational Quantum Algorithms

Quantum state preparation involves preparing a target state from an initial system, a process integral to applications such as quantum machine learning and solving systems of linear equations. Recently, there has been a growing interest in qumodes due to advancements in the field and their potential applications. However there is a notable gap in the literature specifically addressing this area. This paper aims to bridge this gap by providing performance benchmarks of various optimizers used in state preparation with Variational Quantum Algorithms. We conducted extensive testing across multiple scenarios, including different target states, both ideal and sampling simulations, and varying numbers of basis gate layers. Our evaluations offer insights into the complexity of learning each type of target state and demonstrate that some optimizers perform better than others in this context. Notably, the Powell optimizer was found to be exceptionally robust against sampling errors, making it a preferred choice in scenarios prone to such inaccuracies. Additionally, the Simultaneous Perturbation Stochastic Approximation optimizer was distinguished for its efficiency and ability to handle increased parameter dimensionality effectively.

Kan, Shuwen [Fordham University]↗
NASA NTRS1991

Collected notes from the Benchmarks and Metrics Workshop

In recent years there has been a proliferation of proposals in the artificial intelligence (AI) literature for integrated agent architectures. Each architecture offers an approach to the general problem of constructing an integrated agent. Unfortunately, the ways in which one architecture might be considered better than another are not always clear. There has been a growing realization that many of the positive and negative aspects of an architecture become apparent only when experimental evaluation is performed and that to progress as a discipline, we must develop rigorous experimental methods. In addition to the intrinsic intellectual interest of experimentation, rigorous performance evaluation of systems is also a crucial practical concern to our research sponsors. DARPA, NASA, and AFOSR (among others) are actively searching for better ways of experimentally evaluating alternative approaches to building intelligent agents. One tool for experimental evaluation involves testing systems on benchmark tasks in order to assess their relative performance. As part of a joint DARPA and NASA funded project, NASA-Ames and Teleos Research are carrying out a research effort to establish a set of benchmark tasks and evaluation metrics by which the performance of agent architectures may be determined. As part of this project, we held a workshop on Benchmarks and Metrics at the NASA Ames Research Center on June 25, 1990. The objective of the workshop was to foster early discussion on this important topic. We did not achieve a consensus, nor did we expect to. Collected here is some of the information that was exchanged at the workshop. Given here is an outline of the workshop, a list of the participants, notes taken on the white-board during open discussions, position papers/notes from some participants, and copies of slides used in the presentations.

Drummond, Mark E.↗
DOE OSTI2026

ENDF/B-VIII.1: Updated Nuclear Reaction Data Library for Science and Applications

The ENDF/B-VIII.1 library is the newest recommended evaluated nuclear data file by the Cross Section Evaluation Working Group (CSEWG) for use in nuclear science and technology applications, and incorporates advances made in the six years since the release of ENDF/B-VIII.0. Among key advances made are that the 239 Pu file was reevaluated by a joint international effort and that updated 16,18 O, 19 F, 28–30 Si, 50–54 Cr, 55 Mn, 54,56,57 Fe, 63,65 Cu, 139 La, 233,235,238 U, and 240,241 Pu neutron nuclear data from the IAEA coordinated INDEN collaboration were adopted. Over 60 neutron dosimetry cross sections were adopted from the IAEA's IRDFF-II library. In addition, the new library includes significant changes for 3 He, 6 Li, 9 Be, 51 V, 88 Sr, 103 Rh, 140,142 Ce, Dy, 181 Ta, Pt, 206–208 Pb, and 234,236 U neutron data, and new nuclear data for the photonuclear, charged-particle and atomic sublibraries. Numerous thermal neutron scattering kernels were reevaluated or provided for the very first time. On the covariance side, work was undertaken to introduce better uncertainty quantification standards and testing for nuclear data covariances. The significant effort to reevaluate important nuclides has reduced bias in the simulations of many integral experiments with particular progress noted for fluorine, copper, and stainless steel containing benchmarks. Data issues hindered the successful deployment of the previous ENDF/B-VIII.0 for commercial nuclear power applications in high burnup situations. These issues were addressed by improving the 238 U and 239,240,241 Pu evaluated data in the resonance region. The new library performance as a function of burnup is similar to the reference ENDF/B-VII.1 library.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗
DOE OSTI2025

A Universal Augmentation Framework for Long-Range Electrostatics in Machine Learning Interatomic Potentials

Most current machine learning interatomic potentials (MLIPs) rely on short-range approximations, without explicit treatment of long-range electrostatics. To address this, we recently developed the Latent Ewald Summation (LES) method, which infers electrostatic interactions, polarization, and Born effective charges (BECs), just by learning from energy and force training data. Here, in this study, we present LES as a standalone library, compatible with any short-range MLIP, and demonstrate its integration with methods such as MACE, NequIP, Allegro, CACE, CHGNet, and UMA. We benchmark LES-enhanced models on distinct systems, including bulk water, polar dipeptides, and gold dimer adsorption on defective substrates, and show that LES not only captures correct electrostatics but also improves accuracy. Additionally, we scale LES to large and chemically diverse data by training MACELES-OFF on the SPICE set containing molecules and clusters, making a universal MLIP with electrostatics for organic systems, including biomolecules. MACELES-OFF is more accurate than its short-range counterpart (MACE-OFF) trained on the same data set, predicts dipoles and BECs reliably, and has better descriptions of bulk liquids. By enabling efficient long-range electrostatics without directly training on electrical properties, LES paves the way for electrostatic foundation MLIPs.

Kim, Dongjin [University of California, Berkeley, ↗
DOE OSTI2025

Quantum Electrodynamics Coupled-Cluster at Scale: High-Performance Implementation for Complex Systems

Coupled-cluster theory (CC) is a highly accurate and versatile method for simulating complex interactions within quantum systems. The extension of CC theory to model mixed electron-photon processes with quantum electrodynamics (QED) has improved our capability to predict cavity-modified chemistry, a field where photons are used as cost-effective and eco-friendly alternatives to catalyze/inhibit chemical reactions. However, calculations with CC methods, even without incorporating QED effects, are often prohibitively expensive. Simulations of larger systems require scalable infrastructures that exist for traditional CC methods but not for QED-CC methods. As such, we present a GPU-enabled, high-performance, open-source implementation of the quantum electrodynamics coupled-cluster method with single and double excitations (QED-CCSD) within the ExaChem quantum chemistry software package. ExaChem relies on the Tensor Algebra for Many-body Methods (TAMM) infrastructure: a parallel heterogeneous tensor library designed to achieve scalable performance on modern heterogeneous supercomputing platforms. Furthermore, we discuss theoretical foundations, algorithmic details, and numerical benchmarks to showcase the larger systems that ExaChem can simulate and how the integration of photonic degrees-of-freedom alters their ground-state properties.

Basis sets↗
DOE OSTI2022

Enhanced Catalytic Performance of a Ce/V Oxo Cluster through Confinement in Mesoporous SBA-15

To increase catalytic efficiency, mesoporous supports have been widely applied to immobilize well-defined metal oxide clusters due to their ability to stabilize highly dispersed clusters. Here, for this study, a redox-active heterometallic Ce 12 V 6 -oxo cluster (CeV) was first presynthesized and then incorporated into mesoporous silica, SBA-15, via a straightforward impregnation method. Scanning transmission electron microscopy (STEM) and Fourier transform infrared spectroscopy (FTIR), in concert with scanning electron microscopy and energy-dispersive X-ray spectroscopy (SEM-EDS), verified the successful introduction of the CeV cluster inside the pore of SBA-15. The 51 V magic angle spinning solid-state nuclear magnetic resonance ( 51 V MAS NMR) spectroscopy and differential pair distribution function (dPDF) analysis confirmed the structural integrity of the CeV cluster inside the SBA-15. The composite was then benchmarked for liquid-phase oxidation of 2-chloroethyl ethyl sulfide (CEES) under mild conditions and gas-phase oxidative dehydrogenation (ODH) of propane under high temperatures (up to 550 °C). The catalytic reactivity results demonstrated 8- and 14-fold increase in turnover frequency (TOF) values of the composite (CeV@10SBA-2) than the bulk CeV cluster under the same conditions for CEES oxidation and ODH, respectively. These results highlight the improved reactivity of the catalytically active CeV cluster as attributed to the higher dispersion of the discrete cluster upon immobilization within the SBA-15 support.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗