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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 793 records · Page 44
All sourcesNASA NTRSDOE OSTI
DOE OSTI2021

r 2 SCAN-D4: Dispersion corrected meta-generalized gradient approximation for general chemical applications

We combine a regularized variant of the strongly constrained and appropriately normed semilocal density functional with the latest generation semi-classical London dispersion correction. The resulting density functional approximation r 2 SCAN-D4 has the speed of generalized gradient approximations while approaching the accuracy of hybrid functionals for general chemical applications. We demonstrate its numerical robustness in real-life settings and benchmark molecular geometries, general main group and organo-metallic thermochemistry, and non-covalent interactions in supramolecular complexes and molecular crystals. Main group and transition metal bond lengths have errors of just 0.8%, which is competitive with hybrid functionals for main group molecules and outperforms them for transition metal complexes. The weighted mean absolute deviation (WTMAD2) on the large GMTKN55 database of chemical properties is exceptionally small at 7.5 kcal/mol. This also holds for metal organic reactions with an MAD of 3.3 kcal/mol. The versatile applicability to organic and metal–organic systems transfers to condensed systems, where lattice energies of molecular crystals are within the chemical accuracy (errors <1 kcal/mol).

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

Technical Note: Motion-perturbation method applied to dosimetry of dynamic MLC target tracking—A proof-of-concept

Purpose: Previous studies show that dose to a moving target can be estimated using 4D measurement-guided dose reconstruction based on a process called virtual motion simulation, or VMS. A potential extension of VMS is to estimate dose during dynamic multileaf collimator (MLC)-tracking treatments. The authors introduce a modified VMS method and quantify its performance as proof-of-concept for tracking applications. Methods: Direct measurements with a moving biplanar diode array were used to verify accuracy of the VMS dose estimates. A tracking environment for variably sized circular MLC apertures was simulated by sending preprogrammed control points to the MLC while simultaneously moving the accelerator treatment table. Sensitivity of the method to simulated tracking latency (0–700 ms) was also studied. Potential applicability of VMS to fast changing beam apertures was evaluated by modeling, based on the demonstrated dependence of the cumulative dose on the temporal dose gradient. Results: When physical and virtual latencies were matched, the agreement rates (2% global/2 mm gamma) between the VMS and the biplanar dosimeter were above 96%. When compared to their own reference dose (0 induced latency), the agreement rates for VMS and biplanar array track closely up to 200 ms of induced latency with 10% low-dose cutoff threshold and 300 ms with 50% cutoff. Time-resolved measurements suggest that even in the modulated beams, the error in the cumulative dose introduced by the 200 ms VMS time resolution is not likely to exceed 0.5%. Conclusions: Based on current results and prior benchmarks of VMS accuracy, the authors postulate that this approach should be applicable to any MLC-tracking treatments where leaf speeds do not exceed those of the current Varian accelerators.

46 INSTRUMENTATION RELATED TO NUCLEAR SCIENCE AND ↗
DOE OSTI2017

Gas Gun Model and Comparison to Experimental Performance of Pipe Guns Operating with Light Propellant Gases and Large Cryogenic Pellets

Injection of multiple large (~10 to 30 mm diameter) shattered pellets into ITER plasmas is presently part of the scheme planned to mitigate the deleterious effects of disruptions on the vessel components. To help in the design and optimize performance of the pellet injectors for this application, a model referred to as “the gas gun simulator” has been developed and benchmarked against experimental data. The computer code simulator is a Java program that models the gas-dynamics characteristics of a single-stage gas gun. Following a stepwise approach, the code utilizes a variety of input parameters to incrementally simulate and analyze the dynamics of the gun as the projectile is launched down the barrel. Using input data, the model can calculate gun performance based on physical characteristics, such as propellant-gas and fast-valve properties, barrel geometry, and pellet mass. Although the model is fundamentally generic, the present version is configured to accommodate cryogenic pellets composed of H2, D2, Ne, Ar, and mixtures of them and light propellant gases (H2, D2, and He). The pellets are solidified in situ in pipe guns that consist of stainless steel tubes and fast-acting valves that provide the propellant gas for pellet acceleration (to speeds ~200 to 700 m/s). The pellet speed is the key parameter in determining the response time of a shattered pellet system to a plasma disruption event. The calculated speeds from the code simulations of experiments were typically in excellent agreement with the measured values. With the gas gun simulator validated for many test shots and over a wide range of physical and operating parameters, it is a valuable tool for optimization of the injector design, including the fast valve design (orifice size and volume) for any operating pressure (~40 bar expected for the ITER application) and barrel length for any pellet size (mass, diameter, and length). Key design parameters and proposed values for the pellet injectors for the ITER disruption mitigation systems are discussed.

Combs, Stephen Kirk↗
DOE OSTI2025

Roadmap for Molecular Benchmarks in Nonadiabatic Dynamics

Simulating the coupled electronic and nuclear response of a molecule to light excitation requires the application of nonadiabatic molecular dynamics. However, when faced with a specific photophysical or photochemical problem, selecting the most suitable theoretical approach from the wide array of available techniques is not a trivial task. The challenge is further complicated by the lack of systematic method comparisons and rigorous testing on realistic molecular systems. This absence of comprehensive molecular benchmarks remains a major obstacle to advances within the field of nonadiabatic molecular dynamics. A CECAM workshop, Standardizing Nonadiabatic Dynamics: Towards Common Benchmarks, was held in May 2024 to address this issue. This Perspective highlights the key challenges identified during the workshop in defining molecular benchmarks for nonadiabatic dynamics. Specifically, this work outlines some preliminary observations on essential components needed for simulations and proposes a roadmap aiming to establish, as an ultimate goal, a community-driven, standardized molecular benchmark set.

36 MATERIALS SCIENCE↗
NASA NTRSDate not supplied

Spacecraft Observatory Benchmark Problem for Optical Disturbance Rejection

Since mid-1980s NASA has launched several first-generation interplanetary observatory missions. A salient feature of these missions has been the mounting of the optical payload on top of a large flexible space structure. This imposes challenging control-structure interaction problems (CSI) that have been studied over several decades. The Dec. 2021 launch of the James Webb Telescope marks the latest example of such a mission. One way to encourage development of novel control methods is to provide a benchmark problem for researchers. By the mid-2000s, there were a few well-known benchmark problems developed by the control community with a focus on CSI applications. However, in the past 15 years, the control challenges in optical observation missions have shifted from CSI to line-of-sight (LOS) precision pointing. This is because popular designs of the second-generation (Gen II) space earth missions have eliminated the large structure interface by mounting the optical payload directly on top of a rigid bus platform. The focus now is to achieve accurate pointing with maximum rejection of the surrounding disturbances. The NASA Safety and Engineering Center (NESC) has tasked T he Aerospace Corporation to develop a Benchmark Problem to study the challenging control issues that Gen II observatory missions encounter. This software tool is to be released as a public domain platform aimed at government, academic, and industry researchers. The focus of this benchmark problem is for researchers to design a set of innovative payload control laws with the maximum Optical Disturbance Rejection (ODR) capability to meet a set of pre-defined μrad-level of LOS jitter requirements. This paper describes the development of the benchmark problem. Aerospace/NASA will provide an integrated LOS plant model and disturbance/command profiles for users to run their design and simulation with as well as a user’s guide describing the required interfaces. The Aerospace Corp is also working to develop a hardware fast steering mirror testbed for users to demonstrate their innovative design in real hardware, if so desired.

Spacecraft Observatory Benchmark Problem↗
DOE OSTI2024

Solving the Hele–Shaw flow using the Harrow–Hassidim–Lloyd algorithm on superconducting devices: A study of efficiency and challenges

The development of quantum processors for practical fluid flow problems is a promising yet distant goal. Recent advances in quantum linear solvers have highlighted their potential for classical fluid dynamics. In this study, we evaluate the Harrow–Hassidim–Lloyd (HHL) quantum linear systems algorithm (QLSA) for solving the idealized Hele–Shaw flow. Our focus is on the accuracy and computational cost of the HHL solver, which we find to be sensitive to the condition number, scaling exponentially with problem size. This emphasizes the need for preconditioning to enhance the practical use of QLSAs in fluid flow applications. Moreover, we perform shots-based simulations on quantum simulators and test the HHL solver on superconducting quantum devices, where noise, large circuit depths, and gate errors limit performance. Error suppression and mitigation techniques improve accuracy, suggesting that such fluid flow problems can benchmark noise mitigation efforts. Finally, our findings provide a foundation for future, more complex application of QLSAs in fluid flow simulations.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
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 OSTI2013

Taming parallel I/O complexity with auto-tuning

We present an auto-tuning system for optimizing I/O performance of HDF5 applications and demonstrate its value across platforms, applications, and at scale. The system uses a genetic algorithm to search a large space of tunable parameters and to identify effective settings at all layers of the parallel I/O stack. The parameter settings are applied transparently by the auto-tuning system via dynamically intercepted HDF5 calls. To validate our auto-tuning system, we applied it to three I/O benchmarks (VPIC, VORPAL, and GCRM) that replicate the I/O activity of their respective applications. We tested the system with different weak-scaling configurations (128, 2048, and 4096 CPU cores) that generate 30 GB to 1 TB of data, and executed these configurations on diverse HPC platforms (Cray XE6, IBM BG/P, and Dell Cluster). In all cases, the auto-tuning framework identified tunable parameters that substantially improved write performance over default system settings. In conclusion, we consistently demonstrate I/O write speedups between 2x and 100x for test configurations.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2025

Scaling the memory wall using mixed-precision - HPG-MxP on an exascale-class machine

Mixed-precision algorithms have been proposed as a way for scientific computing to benefit from some of the gains seen for AI on recent high performance computing (HPC) platforms. A few applications dominated by dense matrix operations have seen substantial speedups by utilizing low precision formats such as FP16. However, a majority of scientific simulation applications are memory bandwidth limited. Beyond preliminary studies, the practical gain from using mixed-precision algorithms on a given high-performance computing (HPC) system is largely unclear. The High Performance GMRES Mixed Precision (HPG-MxP) benchmark has been proposed to measure the useful performance of a HPC system on sparse matrix-based mixed-precision applications. In this work, we present an implementation of the HPG-MxP benchmark for an exascale system and describe our algorithm enhancements. We show for the first time a speedup of 1.6x using a combination of double- and single-precision keeping the same residual level on modern GPU-based supercomputers.

Kashi, Aditya [ORNL] (ORCID:0000000325893792)↗
DOE OSTI2013

Excited electronic states from a variational approach based on symmetry-projected Hartree–Fock configurations

Recent work from our research group has demonstrated that symmetry-projected Hartree–Fock (HF) methods provide a compact representation of molecular ground state wavefunctions based on a superposition of non-orthogonal Slater determinants. The symmetry-projected ansatz can account for static correlations in a computationally efficient way. Here we present a variational extension of this methodology applicable to excited states of the same symmetry as the ground state. Benchmark calculations on the C{sub 2} dimer with a modest basis set, which allows comparison with full configuration interaction results, indicate that this extension provides a high quality description of the low-lying spectrum for the entire dissociation profile. We apply the same methodology to obtain the full low-lying vertical excitation spectrum of formaldehyde, in good agreement with available theoretical and experimental data, as well as to a challenging model C{sub 2v} insertion pathway for BeH{sub 2}. The variational excited state methodology developed in this work has two remarkable traits: it is fully black-box and will be applicable to fairly large systems thanks to its mean-field computational cost.

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

Performance of today’s dual energy CT and future multi energy CT in virtual non-contrast imaging and in iodine quantification: A simulation study

Purpose: To study the performance of different dual energy computed tomography (DECT) techniques, which are available today, and future multi energy CT (MECT) employing novel photon counting detectors in an image-based material decomposition task. Methods: The material decomposition performance of different energy-resolved CT acquisition techniques is assessed and compared in a simulation study of virtual non-contrast imaging and iodine quantification. The material-specific images are obtained via a statistically optimal image-based material decomposition. A projection-based maximum likelihood approach was used for comparison with the authors’ image-based method. The different dedicated dual energy CT techniques are simulated employing realistic noise models and x-ray spectra. The authors compare dual source DECT with fast kV switching DECT and the dual layer sandwich detector DECT approach. Subsequent scanning and a subtraction method are studied as well. Further, the authors benchmark future MECT with novel photon counting detectors in a dedicated DECT application against the performance of today’s DECT using a realistic model. Additionally, possible dual source concepts employing photon counting detectors are studied. Results: The DECT comparison study shows that dual source DECT has the best performance, followed by the fast kV switching technique and the sandwich detector approach. Comparing DECT with future MECT, the authors found noticeable material image quality improvements for an ideal photon counting detector; however, a realistic detector model with multiple energy bins predicts a performance on the level of dual source DECT at 100 kV/Sn 140 kV. Employing photon counting detectors in dual source concepts can improve the performance again above the level of a single realistic photon counting detector and also above the level of dual source DECT. Conclusions: Substantial differences in the performance of today’s DECT approaches were found for the application of virtual non-contrast and iodine imaging. Future MECT with realistic photon counting detectors currently can only perform comparably to dual source DECT at 100 kV/Sn 140 kV. Dual source concepts with photon counting detectors could be a solution to this problem, promising a better performance.

60 APPLIED LIFE SCIENCES↗
DOE OSTI2020

The Rodinia Benchmark Suite in SYCL

As opposed to the Open Computing Language (OpenCL) programming model in which host and device codes are generally written in different programming languages, SYCL can combine host and device codes for an application in a type-safe way to improve development productivity and performance portability. Rodinia is a widely used benchmark suite for heterogeneous computing. Hence, we port the OpenCL implementations of the benchmark suite to SYCL manually. The SYCL benchmark suite is an opensource project for tracking the development of the mainstream SYCL compilers, and for developers and researchers interested in programming productivity, performance analysis, and portability across different computing platforms. We organize the remainder of the report as follows. Section II introduces the SYCL programming model, shows the major differences between an OpenCL program and a SYCL program, and gives a summary of the benchmark suite. In Section III, we describe our SYCL implementations in more details. We evaluate the SYCL benchmarks on the Intel® central processing units (CPUs) and graphics processing units (GPUs) in Section IV. Section V concludes the report.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2018

Record High Hydrogen Storage Capacity in the Metal–Organic Framework Ni 2 ( m -dobdc) at Near-Ambient Temperatures

Hydrogen holds promise as a clean alternative automobile fuel, but its on-board storage presents significant challenges due to the low temperatures and/or high pressures required to achieve a sufficient energy density. The opportunity to significantly reduce the required pressure for high density H 2 storage persists for metal-organic frameworks due to their modular structures and large internal surface areas. The measurement of H 2 adsorption in such materials under conditions most relevant to on-board storage is crucial to understanding how these materials would perform in actual applications, although such data have to date been lacking. In the present work, the metal-organic frameworks M 2 (m-dobdc) (M = Co, Ni; m-dobdc 4- = 4,6-dioxido-1,3-benzenedicarboxylate) and the isomeric frameworks M 2 (dobdc) (M = Co, Ni; dobdc 4- = 1,4-dioxido-1,3-benzenedicarboxylate), which are known to have open metal cation sites that strongly interact with H 2 , were evaluated for their usable volumetric H 2 storage capacities over a range of near-ambient temperatures relevant to on-board storage. Based upon adsorption isotherm data, Ni 2 (m-dobdc) was found to be the top-performing physisorptive storage material with a usable volumetric capacity between 100 and 5 bar of 11.0 g/L at 25 °C and 23.0 g/L with a temperature swing between -75 and 25 °C. Additional neutron diffraction and infrared spectroscopy experiments performed with in situ dosing of D 2 or H 2 were used to probe the hydrogen storage properties of these materials under the relevant conditions. Finally, the results provide benchmark characteristics for comparison with future attempts to achieve improved adsorbents for mobile hydrogen storage applications.

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

Large-signal model of the bilayer graphene field-effect transistor targeting radio-frequency applications: Theory versus experiment

Bilayer graphene is a promising material for radio-frequency transistors because its energy gap might result in a better current saturation than the monolayer graphene. Because the great deal of interest in this technology, especially for flexible radio-frequency applications, gaining control of it requires the formulation of appropriate models for the drain current, charge, and capacitance. In this work, we have developed them for a dual-gated bilayer graphene field-effect transistor. A drift-diffusion mechanism for the carrier transport has been considered coupled with an appropriate field-effect model taking into account the electronic properties of the bilayer graphene. Extrinsic resistances have been included considering the formation of a Schottky barrier at the metal-bilayer graphene interface. The proposed model has been benchmarked against experimental prototype transistors, discussing the main figures of merit targeting radio-frequency applications.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2022

Combustion dynamics of crude and upgraded Thermal DeOxygenation oils in a compression ignition engine

Thermal DeOxygenation (TDO) is a robust thermochemical conversion scheme to produce hydrocarbons from biomass feedstock. The process targets the carbohydrate fraction of biomass to yield a broad mixture of primarily aromatic hydrocarbons within a boiling point range of 348–798 K with low oxygen content (<4 wt%). The resulting materials are amenable to traditional hydrotreating and distillation processes with approximately 70% by mass in the distillate fuel range. The simple conversion scheme combined with commercially viable upgrading routes makes TDO oils a feasible alternative fuel for transportation applications. Here this paper is the first systematic treatment of fit-for-purpose testing of TDO oils in a compression ignition engine. Blends of partially upgraded TDO oils (e.g. whole oil, distilled oil, hydrotreated oil and hydrotreated-distilled oil) are prepared with certified ultra-low sulfur diesel at 5%, 10%, 15% and 20% by volume. The resulting fuels are analyzed for fuel characteristics and combustion dynamics in an instrumented single-cylinder compression ignition engine. All fuel blends at 10% blend level by volume exhibited adequate engine performance. Hydrotreating of the oils is a necessary step to meet cetane number and EPA soot emissions requirements at 20% blend volume. Combined distillation and hydrotreatment meet or exceed all fuel specification and engine performance benchmarks. Partially upgraded TDO oils are suitable fuel options for compression ignition applications.

42 ENGINEERING↗
DOE OSTI2011

Online Support Vector Regression with Varying Parameters for Time-Dependent Data

Support vector regression (SVR) is a machine learning technique that continues to receive interest in several domains including manufacturing, engineering, and medicine. In order to extend its application to problems in which datasets arrive constantly and in which batch processing of the datasets is infeasible or expensive, an accurate online support vector regression (AOSVR) technique was proposed. The AOSVR technique efficiently updates a trained SVR function whenever a sample is added to or removed from the training set without retraining the entire training data. However, the AOSVR technique assumes that the new samples and the training samples are of the same characteristics; hence, the same value of SVR parameters is used for training and prediction. This assumption is not applicable to data samples that are inherently noisy and non-stationary such as sensor data. As a result, we propose Accurate On-line Support Vector Regression with Varying Parameters (AOSVR-VP) that uses varying SVR parameters rather than fixed SVR parameters, and hence accounts for the variability that may exist in the samples. To accomplish this objective, we also propose a generalized weight function to automatically update the weights of SVR parameters in on-line monitoring applications. The proposed function allows for lower and upper bounds for SVR parameters. We tested our proposed approach and compared results with the conventional AOSVR approach using two benchmark time series data and sensor data from nuclear power plant. The results show that using varying SVR parameters is more applicable to time dependent data.

21 SPECIFIC NUCLEAR REACTORS AND ASSOCIATED PLANTS↗
DOE OSTI2017

SFCOMPO-2.0: An OECD NEA database of spent nuclear fuel isotopic assays, reactor design specifications, and operating data

SFCOMPO-2.0 is the new release of the Organisation for Economic Co-operation and Development (OECD) Nuclear Energy Agency (NEA) database of experimental assay measurements. These measurements are isotopic concentrations from destructive radiochemical analyses of spent nuclear fuel (SNF) samples. We supplement the measurements with design information for the fuel assembly and fuel rod from which each sample was taken, as well as with relevant information on operating conditions and characteristics of the host reactors. These data are necessary for modeling and simulation of the isotopic evolution of the fuel during irradiation. SFCOMPO-2.0 has been developed and is maintained by the OECD NEA under the guidance of the Expert Group on Assay Data of Spent Nuclear Fuel (EGADSNF), which is part of the NEA Working Party on Nuclear Criticality Safety (WPNCS). Significant efforts aimed at establishing a thorough, reliable, publicly available resource for code validation and safety applications have led to the capture and standardization of experimental data from 750 SNF samples from more than 40 reactors. These efforts have resulted in the creation of the SFCOMPO-2.0 database, which is publicly available from the NEA Data Bank. Our paper describes the new database, and applications of SFCOMPO-2.0 for computer code validation, integral nuclear data benchmarking, and uncertainty analysis in nuclear waste package analysis are briefly illustrated.

11 NUCLEAR FUEL CYCLE AND FUEL MATERIALS↗
DOE OSTI2022

A quantitative and holistic circular economy assessment framework at the micro level

Circular Economy (CE) aims to solve resource, waste, and emission challenges by creating a production-to-consumption supply chain that is restorative and environmentally benign. A variety of metrics has been developed with the focus mainly on the macro and meso levels. This work introduces a micro level CE assessment framework that provides i) a set of indicators and metrics with sector-specific dimensions, ii) quantitative and holistic CE overall and category-based metrics, iii) media for data visualization and analysis of CE indicators, and iv) an analytical tool to assess multi-national businesses and the multi-scale and interconnected CE supply chains. Using this quantitative tool, companies are able to track their transition towards CE, conduct temporal analysis, and benchmark their performance against their peers and industry’s standards. The applicability and the capabilities of the developed CE assessment framework is demonstrated through three case studies, with the results demonstrating a clear trend towards circularity.

42 ENGINEERING↗