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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 307 records · Page 17
All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Engineering the electronic and strained interface for high activity of PdM core @Pt monolayer electrocatalysts for oxygen reduction reaction

Alloyed nanoparticles with core-shell structures provide a favorable model to modulate interfacial interaction and surface structures at the atomic level, which is important for designing electrocatalysts with high activity and durability. Herein, core-shell structured Pd 3 M@Pt/C nanoparticles with binary PdM alloy cores (M = Fe, Ni, and Co) and a monolayer Pt shell were successfully synthesized with diverse interfaces. Among these, Pd 3 Fe@Pt/C exhibited the best oxygen reduction reaction catalytic performance, roughly 5.4 times more than that of the commercial Pt/C catalyst used as reference. The significantly enhanced activity is attributed to the combined effects of strain engineering, interfacial electron transfer, and improved Pt utilization. Density functional theory simulations and extended X-ray absorption fine structure analysis revealed that engineering the alloy core with moderate lattice mismatch and alloy composition (Pd 3 Fe) optimizes the surface oxygen adsorption energy, thereby rendering excellent electrocatalytic activity. Finally, future researches may use this study as a guide on the construction of highly effective core-shell electrocatalysts for various energy conversions and other applications.

25 ENERGY STORAGE↗
DOE OSTI2026

Computing an Optimal Entanglement Path with Throughput and Fidelity Considerations

Entanglement distribution is a core function of quantum networks essential for operations including teleportation, distributed quantum sensing, and multisite computation. Entanglement throughput and fidelity are two critical performance measures that depend on the quantum transmission along the links and swapping operations at the repeaters along the path. We study the problem of computing a end-to-end entanglement path that satisfies both fidelity and throughput requirements, leveraging qubit buffers at the nodes and considering the sequential swapping order. We show that the general problem of simultaneously satisfying both metrics to be NP-hard, and develop an algorithm to maximize throughput subject to a given fidelity threshold. We introduce the concepts of entanglement probability distribution and path domination and exploit them in the design of our algorithm. Extensive numerical results show that our algorithm can find optimal solutions in networks with thousands of nodes in less than a second. We also describe practical and possible implementation aspects of this algorithm in terms of devices and architecture support.

Xue, Guoliang [Arizona State University]↗
DOE OSTI2018

The effect of alkali-soluble lignin on purified core cellulase and hemicellulase activities during hydrolysis of extractive ammonia-pretreated lignocellulosic biomass

Removing alkali-soluble lignin using extractive ammonia (EA) pretreatment of corn stover (CS) is known to improve biomass conversion efficiency during enzymatic hydrolysis. In this study, we investigated the effect of alkali-soluble lignin on six purified core glycosyl hydrolases and their enzyme synergies, adopting 31 enzyme combinations derived by a five-component simplex centroid model, during EA-CS hydrolysis. Hydrolysis experiment was carried out using EA-CS(-) (approx. 40% lignin removed during EA pretreatment) and EA-CS(+) (where no lignin was extracted). Enzymatic hydrolysis experiments were done at three different enzyme mass loadings (7.5, 15 and 30 mg protein g -1 glucan), using a previously developed high-throughput microplate-based protocol, and the sugar yields of glucose and xylose were detected. The optimal enzyme combinations (based on % protein mass loading) of six core glycosyl hydrolases for EA-CS(-) and EA-CS(+) were determined that gave high sugar conversion. The inhibition of lignin on optimal enzyme ratios was studied, by adding fixed amount of alkali-soluble lignin fractions to EA-CS(-), and pure Avicel, beechwood xylan and evaluating their sugar conversion. The optimal enzyme ratios that gave higher sugar conversion for EA-CS(-) were CBH I: 27.2–28.2%, CBH II: 18.2–22.2%, EG I: 29.2–34.3%, EX: 9.0–14.1%, βX: 7.2–10.2%, βG: 1.0–5.0% (at 7.5–30 mg g -1 protein mass loading). Endoglucanase was inhibited to a greater extent than other core cellulases and xylanases by lignin during enzyme hydrolysis. We also found that alkali-soluble lignin inhibits cellulase more strongly than hemicellulase during the course of enzyme hydrolysis.

09 BIOMASS FUELS↗
DOE OSTI2024

Predicting the X-ray Absorption Spectrum of Ozone with Single Configuration State Functions

X-ray absorption spectra (XAS) of biradicaloid species are often thought to represent a challenge to theoretical methods. This has led to the testing of recently developed multireference techniques on the XAS of ozone, but reproduction of the experimental spectral profile has proven difficult. We utilize a minimal model consisting of a single configuration state function (CSF) per excited state to model core-level excitations of ozone, with the orbitals of each CSF optimized using the restricted open-shell Kohn–Sham (ROKS) method. This protocol leads to semiquantitative agreement with experimental XAS. In fact, we find that low-lying core-hole excited states in biradicaloids can be approximated with individual CSFs, despite the presence of multireference character in the ground state. Here, we also report that the 1s → π* and 1s → σ* transitions have quite distinct widths for O 3 . This reveals the importance of sampling over a representative range of geometries from the vibrational ground state for properly assessing the accuracy of electronic structure methods against experiments instead of the popular procedure of uniformly broadening stick spectra at the equilibrium geometry.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
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 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 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)]↗
NASA NTRS1975

Numerical study of sound propagation in a jet flow

An improved computer oriented solution method for problems involving the propagation of sound through a nonuniform jet flow is developed. The method seeks to optimize the use of computer resources such as core storage space and central memory time. Complete formulation details are presented for a jet flow model consisting of a fixed point source on the jet center line in the potential core.

Padula, S. L.↗
NASA NTRS1984

Determining Training Device Requirements in Army Aviation Systems

A decision making methodology which applies the systems approach to the training problem is discussed. Training is viewed as a total system instead of a collection of individual devices and unrelated techniques. The core of the methodology is the use of optimization techniques such as the transportation algorithm and multiobjective goal programming with training task and training device specific data. The role of computers, especially automated data bases and computer simulation models, in the development of training programs is also discussed. The approach can provide significant training enhancement and cost savings over the more traditional, intuitive form of training development and device requirements process. While given from an aviation perspective, the methodology is equally applicable to other training development efforts.

Poumade, M. L.↗
NASA NTRS2008

Optimized Non-Obstructive Particle Damping (NOPD) Treatment for Composite Honeycomb Structures

Non-Obstructive Particle Damping (NOPD) technology is a passive vibration damping approach whereby metallic or non-metallic particles in spherical or irregular shapes, of heavy or light consistency, and even liquid particles are placed inside cavities or attached to structures by an appropriate means at strategic locations, to absorb vibration energy. The objective of the work described herein is the development of a design optimization procedure and discussion of test results for such a NOPD treatment on honeycomb (HC) composite structures, based on finite element modeling (FEM) analyses, optimization and tests. Modeling and predictions were performed and tests were carried out to correlate the test data with the FEM. The optimization procedure consisted of defining a global objective function, using finite difference methods, to determine the optimal values of the design variables through quadratic linear programming. The optimization process was carried out by targeting the highest dynamic displacements of several vibration modes of the structure and finding an optimal treatment configuration that will minimize them. An optimal design was thus derived and laboratory tests were conducted to evaluate its performance under different vibration environments. Three honeycomb composite beams, with Nomex core and aluminum face sheets, empty (untreated), uniformly treated with NOPD, and optimally treated with NOPD, according to the analytically predicted optimal design configuration, were tested in the laboratory. It is shown that the beam with optimal treatment has the lowest response amplitude. Described below are results of modal vibration tests and FEM analyses from predictions of the modal characteristics of honeycomb beams under zero, 50% uniform treatment and an optimal NOPD treatment design configuration and verification with test data.

Panossian, H.↗
NASA NTRSDate not supplied

National Aeronautics and Space Administration (NASA) Agency Report WGISS-51

The Committee on Earth Observation Satellites (CEOS) strives to enhance international coordination and data exchange and to optimize societal benefit. CEOS contributes to NASA’s core mission and is critical to NASA’s Earth Science program and to the future of Earth observations community as a whole because it advances mission planning, interagency coordination and technical implementation. Within NASA, the CEOS Working Group on Information System and Services (WGISS) is a forum for the Earth Sciences Data Systems (ESDS) Program to collaborate with other international and domestic agencies in the development of Earth observation data systems and services. NASA leads the development and demonstration of multiple prototypes supporting CEOS and Group on Earth Observations (GEO) requirements. NASA’s participation in WGISS influences NASA’s Earth Observing System Data and Information System’s (EOSDIS) ability to make high-quality data products available to the broad science community both nationally and internationally. Combined with NASA’s free and open data policy, EOSDIS’s involvement in WGISS is essential to widespread use of research satellite measurements. This presentation focuses on an overview and recent status of NASA’s EOSDIS.

Andrew Mitchell↗
NASA NTRSDate not supplied

NASA Agency Report WGISS 52

The Committee on Earth Observation Satellites (CEOS) strives to enhance international coordination and data exchange and to optimize societal benefit. CEOS contributes to NASA’s core mission and is critical to NASA’s Earth Science program and to the future of Earth observations community as a whole because it advances mission planning, interagency coordination and technical implementation. Within NASA, the CEOS Working Group on Information System and Services (WGISS) is a forum for the Earth Sciences Data Systems (ESDS) Program to collaborate with other international and domestic agencies in the development of Earth observation data systems and services. NASA leads the development and demonstration of multiple prototypes supporting CEOS and Group on Earth Observations (GEO) requirements. NASA’s participation in WGISS influences NASA’s Earth Observing System Data and Information System’s (EOSDIS) ability to make high-quality data products available to the broad science community both nationally and internationally. Combined with NASA’s free and open data policy, EOSDIS’s involvement in WGISS is essential to widespread use of research satellite measurements. This presentation focuses on an overview and recent status of NASA’s EOSDIS.

Andrew Mitchell↗
NASA NTRSDate not supplied

CEOS Enabling Open Science via Science Data Systems

The Committee on Earth Observation Satellites (CEOS) strives to enhance international coordination and data exchange and to optimize societal benefit. CEOS contributes to NASA’s core mission and is critical to NASA’s Earth Science program and to the future of Earth observations community as a whole because it advances mission planning, interagency coordination and technical implementation. Within NASA, the CEOS Working Group on Information System and Services (WGISS) is a forum for the Earth Sciences Data Systems (ESDS) Program to collaborate with other international and domestic agencies in the development of Earth observation data systems and services. NASA leads the development and demonstration of multiple prototypes supporting CEOS and Group on Earth Observations (GEO) requirements. NASA’s participation in WGISS influences NASA’s Earth Observing System Data and Information System’s (EOSDIS) ability to make high-quality data products available to the broad science community both nationally and internationally. Combined with NASA’s free and open data policy, EOSDIS’s involvement in WGISS is essential to widespread use of research satellite measurements. This presentation focuses on an overview and recent status of NASA’s EOSDIS.

Diane Davies↗
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↗
NASA NTRS1992

Optimal recovery from microburst wind shear

The flight path of a twin-jet transport aircraft is optimized in a microburst encounter during approach to landing. The objective is to execute an escape maneuver that maintains safe ground clearance and an adequate stall margin during the climb-out portion of the trajectory. A cost function penalizing rate of climb deviations from a nominal value and rate of elevator deflection produces qualitatively good results in a variety of microburst encounters. The optimal maneuver is a gradual pitch-up that ceases near the core of the microburst, followed by a slight reduction in pitch attitude in the tailwind area of the microburst. A minimum airspeed constraint in the optimization prevents excessive airspeed loss in very severe microbursts. The aircraft equations of motion include short-period dynamics, so that the optimization solves directly for the control surface deflections required to achieve the optimal flight paths.

Mulgund, Sandeep S.↗
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↗