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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 415 records · Page 23
All sourcesNASA NTRSDOE OSTI
DOE OSTI2024

A parallel and performance portable implementation of a full-field crystal plasticity model

We have developed a parallel implementation of an Elasto-Viscoplastic Fast Fourier Transform-based (EVPFFT) micromechanical solver to enable computationally efficient crystal plasticity modeling for polycrystalline materials. Our primary focus lies in achieving performance portability, allowing a single EVPFFT implementation to run optimally on various homogeneous architectures, including multi-core Central Processing Units (CPUs), as well as on heterogeneous computer architectures comprising multi-core CPUs and Graphics Processing Units (GPUs) from different vendors. To accomplish this goal, we have leveraged MATAR, a C++ software library that simplifies the creation and utilization of multidimensional dense or sparse matrix and array data structures. These data structures are designed to be portable across diverse architectures through the use of Kokkos, a performance-portable library. Additionally, we have employed the Message Passing Interface (MPI) to efficiently distribute the computational workload among processors. The heFFTe (Highly Efficient FFT for Exascale) library is used to facilitate the performance portability of the fast Fourier transforms (FFTs) computation. The computational performance of EVPFFT is evaluated and presented in terms of parallel scalability and simulation runtime on different high-performance computing (HPC) architectures. As a result, the utility of the developed framework to efficiently simulate the micro-mechanical fields in polycrystalline microstructures in engineering applications is discussed.

36 MATERIALS SCIENCE↗
DOE OSTI2016

Investigations on the heat flux and impurity for the HL-2M divertor

The controllability of the heat load and impurity in the divertor is very important, which could be one of the critical problems to be solved in order to ensure the success for a steady state tokamak. HL-2M has the advantage of the poloidal field (PF) coils placed inside the demountable toroidal field (TF) coils and close to the main plasma. As a result, it is possible to make highly accurate configuration control of the advanced divertor for HL-2M. The divertor target geometry of HL-2M has been designed to be compatible with different divertor configurations to study the divertor physics and support the high performance plasma operations. In this paper, the heat loads and impurities with different divertor configurations, including the standard X-point divertor, the snowflake-minus divertor and two tripod divertor configurations for HL-2M, are investigated by numerical simulations with the SOLPS5.0 code under the current design of the HL-2M divertor geometry. The plasmas with different conditions, such as the low discharge parameters with ${{I}_{\text{p}}}$ = 0.5 MA at the first stage of HL-2M and the high parameters with ${{I}_{\text{p}}}$ = 2.0 MA during the normal operations, are simulated. The heat load profiles and the impurity distributions are obtained, and the control of the peak heat load and the effect of impurity on the core plasma are discussed. The compatibility of different divertor configurations for HL-2M is also evaluated. It is seen that the excellent compatibility of different divertor configurations with the current divertor geometry has been verified. Here, the results show that the snowflake-minus divertor and the tripod divertor with ${{d}_{x}}=30\,\text{cm}$ present good performance in terms of the heat load profiles and the impurity distributions under different conditions, which may not have a big effect on the core plasma. In addition, it is possible to optimize the distance between the two X-points, ${{d}_{x}}$ , to achieve a better performance in terms of the parameters of discharges.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2025

Quasiaperiodic grain boundary phases of Σ⁢5 tilt grain boundaries in refractory metals

We report ground-state structures and phase transitions in Σ⁢5⁢[001] tilt grain boundaries (GBs) in body-centered-cubic (bcc) refractory metals Nb, Ta, Mo, and W. Σ⁢5 tilt GBs have been extensively investigated over the past several decades, with their ground-state structure—composed of kite-shaped structural units—previously thought to be well understood. By performing a rigorous GB structure search that optimizes the number of atoms in the boundary core, we predict different quasiaperiodic “split kite” phases analogous to those previously found in GBs in face-centered-cubic metals. Furthermore, our results suggest that complex aperiodic phases of GBs appear to be a general phenomenon, as validated through density functional theory calculations. Moreover, the atoms in the split kite phase demonstrate distinct collective diffusion dynamics. Phase-contrast image simulations of split kites show better agreement with experimental observations, offering an alternative explanation for previous microscopy results and motivating future atomically resolved imaging of the GB structure.

Body-centered cubic↗
DOE OSTI2020

LCOE Design Optimization Using Genetic Algorithm with Improved Component Models for Medium-Voltage Transformerless PV Inverters

For real-world installations of photovoltaic and other renewable energy resources, the critical design metric is the levelized cost of energy (LCOE); however, many power electronics design optimizations are performed with efficiency and power density as the primary design goals. Recent work has shown that a new LCOE-focused optimization approach can yield improved system designs balancing cost and energy generation. This paper expands the LCOE optimization approach by considering comprehensive optimization parameters, adding new modeling of inductor cost, extending the semiconductor model to include effects of losses on housing cost, and implementing a genetic algorithm to improve computation efficiency.

41 EE - Solar Energy Technologies Office (EE-4S)↗
DOE OSTI2015

Gregarious Data Re-structuring in a Many Core Architecture

this paper, we have developed a new methodology that takes in consideration the access patterns from a single parallel actor (e.g. a thread), as well as, the access patterns of “grouped” parallel actors that share a resource (e.g. a distributed Level 3 cache). We start with a hierarchical tile code for our target machine and apply a series of transformations at the tile level to improve data residence in a given memory hierarchy level. The contribution of this paper includes (a) collaborative data restructuring for group reuse and (b) low overhead transformation technique to improve access pattern and bring closely connected data elements together. Preliminary results in a many core architecture, Tilera TileGX, shows promising improvements over optimized OpenMP code (up to 31% increase in GFLOPS) and over our own previous work on fine grained runtimes (up to 16%) for selected kernels

data restructuring↗
DOE OSTI2026

A Benchmark Suite for Evaluating Scientific AI Workloads on GPUs

AI applications have been steadily increasing in the allocation portfolio among leadership computing facilities. These applications depend on deep learning frameworks with hardware acceleration and underlying software systems. With the rapid development of applications, software stacks, and hardware devices, it is essential to evaluate the performance of core operations in AI workloads for direction of optimizations and procurement of next-generation high-performance computing (HPC) infrastructures. Currently, most benchmarks lack scientific AI workloads. So, we present DeepKernelBench and the experimental results of evaluating the benchmark suite for early observations and performance comparisons on datacenter GPUs using representative workloads for scientific AI, including Attentions, General matrix multiplications, Geometrics and Fourier neural operations.

Jin, Zheming [Advanced Micro Devices (AMD)]↗
DOE OSTI2016

Biaxially strained PtPb/Pt core/shell nanoplate boosts oxygen reduction catalysis

Compressive surface strains have been necessary to boost oxygen reduction reaction (ORR) activity in core/shell M/Pt catalysts (where M can be Ni, Co, Fe). We report a class of PtPb/Pt core/shell nanoplate catalysts that exhibit large biaxial tensile strains. The stable Pt (110) facets of the nanoplates have high ORR specific and mass activities that reach 7.8 milliampere per centimeter square and 4.3 ampere per milligram of platinum at 0.9 volts versus the reversible hydrogen electrode (RHE), respectively. Density functional theory calculations revealed that the edge-­Pt and top (bottom)-Pt (110) facets undergo large tensile strains that help optimize the Pt-­O bond strength. The intermetallic core and uniform 4 layers of Pt shell of the PtPb/Pt nanoplates appear to underlie the high endurance of these catalysts, which can undergo 50,000 voltage cycles with negligible activity decay and no apparent structure and composition changes.

29 ENERGY PLANNING, POLICY, AND ECONOMY↗
DOE OSTI2012

Efficient Databases for MPC Microdata (Final Report)

The purpose of this grant was to develop the theory and practice of high-performance databases for massive streamed datasets. Over the last three years, we have developed fast indexing technology, that is, technology for rapidly ingesting data and storing that data so that it can be efficiently queried and analyzed. During this project we developed the technology so that high-bandwidth data streams can be indexed and queried efficiently. Our technology has been proven to work data sets composed of tens of billions of rows when the data streams arrives at over 40,000 rows per second. We achieved these numbers even on a single disk driven by two cores. Our work comprised (1) new write-optimized data structures with better asymptotic complexity than traditional structures, (2) implementation, and (3) benchmarking. We furthermore developed a prototype of TokuFS, a middleware layer that can handle microdata I/O packaged up in an MPI-IO abstraction.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2014

Molecular insights into RNA and DNA helicase evolution from the determinants of specificity for a DEAD-box RNA helicase

How different helicase families with a conserved catalytic ‘helicase core’ evolved to function on varied RNA and DNA substrates by diverse mechanisms remains unclear. In this study, we used Mss116, a yeast DEAD-box protein that utilizes ATP to locally unwind dsRNA, to investigate helicase specificity and mechanism. Our results define the molecular basis for the substrate specificity of a DEAD-box protein. Additionally, they show that Mss116 has ambiguous substrate-binding properties and interacts with all four NTPs and both RNA and DNA. The efficiency of unwinding correlates with the stability of the ‘closed-state’ helicase core, a complex with nucleotide and nucleic acid that forms as duplexes are unwound. Crystal structures reveal that core stability is modulated by family-specific interactions that favor certain substrates. This suggests how present-day helicases diversified from an ancestral core with broad specificity by retaining core closure as a common catalytic mechanism while optimizing substrate-binding interactions for different cellular functions.

59 BASIC BIOLOGICAL SCIENCES↗
DOE OSTI2019

Characteristics of TRU Fueled SFR Core during the Transition with Partially Loaded LEU Assemblies

The fast reactor (FR) fuels typically require higher fissile content than the thermal reactor fuels because the cross sections of the fissile isotopes are smaller relative to the fertile isotopes and higher neutron leakage from the reactor core. The medium-sized high-burnup sodium-cooled fast reactors (SFRs) in the framework of uranium-plutonium/transuranic (U/Pu or U/TRU) fuel-cycle can be optimized to operate with less than 17 % of Pu/TRU content in the driver fuel while having higher TRU conversion ratios (CR~1.0) [1]. However, possible shortage or inaccessibility to TRU based fuel could be accommodated by the use of uranium-based fuels on demand such as low enriched uranium (LEU) having significantly higher 235U content than used in the commercial light water reactors (LWRs), which is defined as high-assay LEU. The reactor systems having low TRU conversion ratio are commonly categorized as burner reactors, which include LWRs and even can be achieved by FRs with designed to utilize higher TRU fractions (e.g., increased neutron leakage and lower fuel volume fractions). Such reactor systems need to be initially loaded with high excess reactivity, which decreases toward the end of cycle, in order to achieve target burnup conditions. Therefore, in order to offset the excess reactivity, neutron absorbing materials need to be inserted into the core to compensate (e.g., control rods). By reducing the neutron leakage (e.g., increasing the fuel volume fraction or thicker blankets), the TRU conversion ratio in the FR can be increased. If the TRU conversion ratio becomes 1.0 (technically slightly greater than 1.0 to account for process losses during recycle), the reactor is in the condition known as “breakeven”, in which fuel contains the same amount of fissile material after recycling that was used to fuel the reactor. In such a condition, combined with the fact that fission products do not have strong poisoning effects in FRs, the reactivity swing becomes smaller than that of burner type reactors. For breeders, the reactivity can increase toward the end of the cycle because more fissile material is produced than consumed. In this regard, the breakeven FR core is implicitly optimized in a sense by eliminating the large insertion of control elements to offset the reactivity during the normal operation. However, the breakeven condition here is assumed to be achieved only by the TRU based fuel. Possible lack of TRU based fuel needs to be compensated by available LEU resources containing equivalent amount of fissile (i.e., 235U). The use of LEU will have some impact on important safety parameters that need to be evaluated. U-235 has a higher effective delayed neutron fraction than Pu-239. Also, the number of neutrons produced by fissions per neutron absorption (i.e. ?) of 235U in the fast energy range (>1e4 eV) is lower than that of 239Pu, which may lead to the poor fissile conversion when LEU is used as a high-conversion FR fuel. The full-paper presents the study of the impact of partially loaded LEU fuels within TRU fueled breakeven SFR on the transition of nuclide evolutions and core characteristics particularly focusing on the burnup reactivity swing. The full paper analyzes how the large reactivity swing occurs during the LEU loading and addresses possible options to reduce it to the level equivalent to that of the TRU fueled SFR core.

11 NUCLEAR FUEL CYCLE AND FUEL MATERIALS↗
DOE OSTI2018

Development and Validation of a SiC Based 50 kW Grid-Connected PV Inverter: Preprint

In this digest a 50kW string PV inverter formed using all SiC semiconductor devices is presented. The inverter design includes additively manufactured power block, symmetrical Y-core inductors for ac side filter, and advanced inverter functionality for grid support. This inverter utilizes the conventional three-phase Voltage Source Inverter topology and optimizes the design for SiC based devices. This paper presents the full functional validation of the designed inverter along with quantification of the efficiency and power density. The performance of the inverter for high dc-bus voltage without multi-level topology to exploit SiC advantages is also presented in this digest. The full paper will include details of inverter design, optimization and further experimental validation.

14 SOLAR ENERGY↗
DOE OSTI2012

Performance Optimization and Auto-Tuning

In the broader computational research community, one subject of recent research is the problem of adapting algorithms to make effective use of multi- and many-core processors. Effective use of these architectures, which have complex memory hierarchies with many layers of cache, typically involves a careful examination of how an algorithm moves data through the memory hierarchy. Unfortunately, there is often a non-obvious relationship between algorithmic parameters like blocking strategies, and their impact on memory utilization, and, in turn, the relationship with runtime performance. Auto-tuning is an empirical method used to discover optimal values for tunable algorithmic parameters under such circumstances. The challenge is compounded by the fact that the settings that produce the best performance for a given problem and a given platform may not be the best for a different problem on the same platform, or the same problem on a different platform. The high performance visualization research community has begun to explore and adapt the principles of auto-tuning for the purpose of optimizing codes on modern multi- and many-core processors. This report focuses on how performance optimization studies reveal a dramatic variation in performance for two fundamental visualization algorithms: one based on a stencil operation having structured, uniform memory access, and the other is ray casting volume rendering, which uses unstructured memory access patterns. The two case studies highlighted in this report show the extra effort required to optimize such codes by adjusting the tunable algorithmic parameters can return substantial gains in performance. Additionally, these case studies also explore the potential impact of and the interaction between algorithmic optimizations and tunable algorithmic parameters, along with the potential performance gains resulting from leveraging architecture-specific features.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2015

Discovery of a Potent Parenterally Administered Factor XIa Inhibitor with Hydroxyquinolin-2(1 H )-one as the P2' Moiety

Structure–activity relationship optimization of phenylalanine P1' and P2' regions with a phenylimidazole core resulted in a series of potent FXIa inhibitors. Introducing 4-hydroxyquinolin-2-one as the P2' group enhanced FXIa affinity and metabolic stability. Incorporation of an N-methyl piperazine amide group to replace the phenylalanine improved both FXIa potency and aqueous solubility. Combination of the optimization led to the discovery of FXIa inhibitor 13 with a FXIa K i of 0.04 nM and an aPTT EC2x of 1.0 μM. Dose-dependent efficacy (EC 50 of 0.53 μM) was achieved in the rabbit ECAT model with minimal bleeding time prolongation.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2022

Inference-Optimized AI and High Performance Computing for Gravitational Wave Detection at Scale

We introduce an ensemble of artificial intelligence models for gravitational wave detection that we trained in the Summit supercomputer using 32 nodes, equivalent to 192 NVIDIA V100 GPUs, within 2 h. Once fully trained, we optimized these models for accelerated inference using NVIDIA TensorRT. We deployed our inference-optimized AI ensemble in the ThetaGPU supercomputer at Argonne Leadership Computer Facility to conduct distributed inference. Using the entire ThetaGPU supercomputer, consisting of 20 nodes each of which has 8 NVIDIA A100 Tensor Core GPUs and 2 AMD Rome CPUs, our NVIDIA TensorRT-optimized AI ensemble processed an entire month of advanced LIGO data (including Hanford and Livingston data streams) within 50 s. Our inference-optimized AI ensemble retains the same sensitivity of traditional AI models, namely, it identifies all known binary black hole mergers previously identified in this advanced LIGO dataset and reports no misclassifications, while also providing a 3X inference speedup compared to traditional artificial intelligence models. We used time slides to quantify the performance of our AI ensemble to process up to 5 years worth of advanced LIGO data. In this synthetically enhanced dataset, our AI ensemble reports an average of one misclassification for every month of searched advanced LIGO data. We also present the receiver operating characteristic curve of our AI ensemble using this 5 year long advanced LIGO dataset. This approach provides the required tools to conduct accelerated, AI-driven gravitational wave detection at scale.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2019

Polymer large core optical splitter 1 × 2 Y for high-temperature operation

The design, fabrication and measurement of the properties of the large core 1 × 2 Y optical planar splitters for high-temperature operation are demonstrated. The splitters were designed by the beam propagation method optimized for operation wavelengths 650 nm and for assembling with optical fibre having core diameter 600 µm and cladding 630 µm. The splitters consisted of optical glue core and cladding layers made of Cyclo Olefin Polymer. The applied materials allowed for higher operating temperatures (up to 120 °C) than standard splitters made of acrylate plastic (up to 80 °C). The splitters show optical losses lower than 4.0 dB at 532 nm/650 nm, 2.6 dB at 850 nm, 3.4 dB at 1300 nm and 5.1 dB at 1550 nm at room temperature. The optical losses measured in the thermal shock test chamber at temperatures up to 120 °C showed that the best sample had losses lower than 4.2 dB at 850/1300 nm, 4.6 dB at 532 nm and 7.6 dB at 650 nm. Such splitters would be very useful in places with elevated temperatures, for instance in engine parts where the expected temperature can reach as high as 120 °C.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2025

Extending Orbital-Optimized Density Functional Theory to L-Edge XPS and Beyond: Spin–Orbit Coupling via Nonorthogonal Quasi-Degenerate Perturbation Theory

Quantum mechanical calculations of core electron binding energies (CEBEs) are relevant to interpreting X-ray photoelectron spectroscopy (XPS). Orbital-optimized density functional theory (OO-DFT) accurately predicts K-edge CEBEs but is challenged by the presence of significant spin–orbit coupling (SOC) at L- and higher edges involving inner-shell orbitals with nonzero angular momentum. Here, to extend OO-DFT to L-edges and higher, our method utilizes scalar-relativistic, spin-restricted open-shell OO-DFT to construct a minimal, quasi-degenerate basis of core-hole states corresponding to a chosen inner-shell (e.g., ionizing all six possible 2p spin orbitals). Nonorthogonal configuration interaction (NOCI) is then used to obtain the matrix elements of the full Hamiltonian including SOC in this quasi-degenerate model space of determinants. Using a screened 1-electron SOC operator parametrized with the Dirac-Coulomb-Breit (DCB) Hamiltonian results in doublet splitting (DS) values for third row elements that are nearly in quantitative agreement with experiment. The resulting NOCI eigenvalues are shifted by the average of the (scalar) OO-DFT CEBEs to yield CEBEs (split by SOC) corrected for dynamic correlation. Comparing calculations on gas phase molecules with experimental results establishes that NO-QDPT with the SCAN functional (NO-QDPT/SCAN), using the DCB screened 1-electron SOC operator is accurate to about 0.2 eV for L-edge CEBEs of molecules containing third row atoms. However, this NO-QDPT approach becomes less accurate for fourth-row elements starting in the middle of the 3d transition metal series, with errors increasing as atomic number increases.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2017

Calculation of Higher Eigenpairs of the Transport Equation Using IRAM Based on Domain Decomposition

The higher eigenpairs of the neutron transport (or diffusion) equation are useful in core flux distribution reconstruction, transient analysis, stability analysis, and loading pattern optimization. There are various methods for the calculation of higher eigenpairs, such as the power iteration method with filtering technique, the Generalized Modified Power Method (GMPM), the power iteration method with innovative boundary conditions for symmetric cores, and Krylov subspace methods. In regard to Krylov subspace methods, the Implicitly Restarted Arnoldi Method (IRAM) and ORTHOMIN were implemented to calculate higher eigenpairs for both transport and diffusion equations. In Warsa's work, however, there was a significant drawback that problems with energy upscatter could not be treated efficiently. In Modak's work, the mode to which his method was likely to converge depended on the shape of initial guess flux, and only one mode could be computed each time, making it impractical for real use. Furthermore, the computational burden for higher eigenpairs is generally much larger than for only the first eigenpair, especially for neutron transport equations. Therefore, the implementation of parallel computation for higher eigenpairs is essential to improve the efficiency, and no such work has been reported in literature so far. In this summary, we propose an innovative method to calculate higher eigenpairs of the neutron transport equation based on high performance computation. In this method, 2D Matrix Method of Characteristic (MMOC) is used to discretize the neutron transport equation; IRAM is used to evaluate higher eigenpairs; spatial domain decomposition is used to realize parallel computation. The highlight of this method is using the MGMD PGMRES (Multi-Group and Multi-Domain coupled Parallel Generalized Minimal Residual Method) algorithm to simultaneously accelerate the upscatter iterations and the inner interface angular fluxes iterations, avoiding the drawback in Warsa's method and the efficiency problem of conventional Jacobi iteration. To the best of our knowledge, our work represents the first application of IRAM based on domain decomposition for higher eigenpairs.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗