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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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All sourcesNASA NTRSDOE OSTI
DOE OSTI2022

An algorithm for physics informed scan path optimization in additive manufacturing

Site specific microstructure control is a critical research area within the field of additive manufacturing due to its potential to revolutionize part performance. One way to achieve site specific microstructure control is through control of the solidification conditions via the construction of intricate scan paths; however, the search space for such a problem is large. Previous attempts only considered the solidification conditions at the top surface while also requiring either lots of manual-fine tuning or large amounts of computational resources. This paper introduces a general method for scan path optimization which considers the solidification conditions in the bulk of the material without an increase in computational expense. This method consists of three core components:1. A heat transfer model for simulating the temperature field at a given time.2. A surrogate model which takes scan pattern information and temperature data and predicts the solidification conditions of the bulk as well as the meltpool depths for a spot melt.3. A decision algorithm to decide which spot melt should be printed next based on the outputs of the surrogate model.Each of these components can be changed without changing the overall method. Within this work, this method is applied in the creation of an algorithm containing a semi-analytic heat transfer model to simulate the temperature field, a fully convolutional neural network (FCNN) as the surrogate model, and a greedy decision algorithm. The resulting algorithm produced complex scan patterns which gave strong results for simulated microstructure control.

36 MATERIALS SCIENCE↗
DOE OSTI2022

Developing an Ultra-Compact, Topology-Optimized Heat Exchanger using Additive Manufacturing

Traditional heat exchanger designs have relied on a plate-fin architecture, assembled in a crossflow configuration. These HX designs are limited in their maximum allowable temperature and, therefore, efficiency. More advanced designs, such as those containing counter-flow, microtube cores, can yield higher efficiencies, but generally require complex headers. The design of such headers is usually determined based on user experience rather than on rigorous design tools, which can lead to lossy architectures; conventional headers can generate up to 50% of the total pressure loss through the HX. Furthermore, the consequences of manufacturing techniques are rarely considered during the design phase. Our team has developed an ultra-compact, topology-optimized heat exchanger capable of operating in environments with temperatures and pressures up to 800°C (1472°F) and 250 bar (3626 psi), respectively. Throughout the program, the team leveraged extensive additive manufacturing research and experience in supercritical carbon dioxide (sCO 2 ) power generation experience to develop and commercialize the technology. The final power density numbers for the subscale and full-scale heat exchangers are >15 kW/kg and >50 kW/L, which includes the core and the headers. The team has involved the RTX business units, notably Collins Aerospace, in discussions for commercializing the technology.

20 FOSSIL-FUELED POWER PLANTS↗
DOE OSTI2024

Understanding improved cycling and thermal stability of compositionally graded Ni-rich layered LiNi 0.6 Mn 0.2 Co 0.2 O 2 cathode materials

The concentration gradient is a strategic design, adjusting the distribution of Ni, typically with a higher Ni content in the core and a higher Mn content toward the surface. This design leverages the pivotal role of the Ni/Mn ratio, seeking to optimize cathode performance by balancing Ni's high capacity with Mn's stabilizing effects, particularly at the surface where degradation commonly occurs during cycling. Here, our study delves into the intricate structural and chemical transformations within concentration gradient cathode materials during electrochemical cycling. Utilizing advanced synchrotron X-ray techniques, including hard and soft X-ray absorption spectroscopy (hXAS, sXAS), and nanoscale X-ray imaging, we investigate buried changes in concentration gradient LiNi 0.6 Mn 0.2 Co 0.2 O 2 (CG NMC622). Contrary to conventional assumptions, our findings challenge the notion that cycling stability relies solely on Mn stability. Unraveling the roles of Ni and Mn, we uncover how their individual and collective contributions impact the cathode's overall performance. This investigation transcends established paradigms, shedding light on the crucial mechanisms governing the enhanced cycling stability of Nirich layered cathode materials.

25 ENERGY STORAGE↗
DOE OSTI2022

Modeling the effect of nitrogen recycling on the erosion and leakage of tungsten impurities from the SAS-VW divertor in DIII-D during nitrogen gas injection

The new SAS-VW divertor in DIII-D has tungsten-coated components to enable the study of tungsten erosion and leakage from a closed, slot-like divertor. A proposed method of actively managing the tungsten impurities is to inject low-Z impurities, such as nitrogen, into the Scrape-off-Layer (SOL) to modify the conditions in the plasma boundary and in turn manipulate both the erosion and subsequent transport of tungsten. Nitrogen injection from the SOL crown has been modeled using SOLPS-ITER to calculate the background plasma including the intrinsic carbon and the injected nitrogen impurities, and subsequently DIVIMP has been used to calculate the tungsten erosion and transport on top of the background plasma solution. This workflow has been used to model scenarios at a variety of nitrogen injection rates with different assumptions about the nitrogen recycling at the target. In the scenario modeled here, an optimal nitrogen injection rate around 3-4 x 10 20 N/s is found to reduce the amount of tungsten reaching the core by a factor of about 2.4. However, when the nitrogen recycling rate at the divertor targets is high, the nitrogen redistributes within the slot leading to increased tungsten sputtering, and the range of injection rates resulting in tungsten mitigation becomes narrower.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2017

Engineering Localized Surface Plasmon Interactions in Gold by Silicon Nanowire for Enhanced Heating and Photocatalysis

The field of plasmonics has attracted considerable attention in recent years because of potential applications in various fields such as nanophotonics, photovoltaics, energy conversion, catalysis, and therapeutics. It is becoming increasing clear that intrinsic high losses associated with plasmons can be utilized to create new device concepts to harvest the generated heat. It is therefore important to design cavities, which can harvest optical excitations efficiently to generate heat. In this paper, we report a highly engineered nanowire cavity, which utilizes a high dielectric silicon core with a thin plasmonic film (Au) to create an effective metallic cavity to strongly confine light, which when coupled with localized surface plasmons in the nanoparticles of the thin metal film produces exceptionally high temperatures upon laser irradiation. Raman spectroscopy of the silicon core enables precise measurements of the cavity temperature, which can reach values as high as 1000 K. The same Si–Au cavity with enhanced plasmonic activity when coupled with TiO 2 nanorods increases the hydrogen production rate by ~40% compared to similar Au–TiO 2 system without Si core, in ethanol photoreforming reactions. Finally, these highly engineered thermoplasmonic devices, which integrate three different cavity concepts (high refractive index core, metallo-dielectric cavity, and localized surface plasmons) along with the ease of fabrication demonstrate a possible pathway for designing optimized plasmonic devices with applications in energy conversion and catalysis.

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

Morphology and Activity Tuning of Cu 3 Pt/C Ordered Intermetallic Nanoparticles by Selective Electrochemical Dealloying

Improving the catalytic activity of Pt-based bimetallic nanoparticles is a key challenge in the application of proton-exchange membrane fuel cells. Electrochemical dealloying represents a powerful approach for tuning the surface structure and morphology of these catalyst nanoparticles. We present a comprehensive study of using electrochemical dealloying methods to control the morphology of ordered Cu 3 Pt/C intermetallic nanoparticles, which could dramatically affect their electrocatalytic activity for the oxygen reduction reaction (ORR). Depending on the electrochemical dealloying conditions, the nanoparticles with Pt-rich core–shell or porous structures were formed. We further demonstrate that the core–shell and porous morphologies can be combined to achieve the highest ORR activity. Lastly, this strategy provides new guidelines for optimizing nanoparticles synthesis and improving electrocatalytic activity.

36 MATERIALS SCIENCE↗
DOE OSTI2022

Relativistic nonorthogonal configuration interaction: application to L 2,3 -edge X-ray spectroscopy

In this article, we develop a relativistic exact-two-component nonorthogonal configuration interaction (X2C-NOCI) for computing L-edge X-ray spectra. This article to our knowledge is the first time NOCI has been used for relativistic wave functions. A set of molecular complexes, including SF 6 , SiCl 4 and [FeCl 6 ] 3– , are used to demonstrate the accuracy and computational scaling of the X2C-NOCI method. Here, our results suggest that X2C-NOCI is able to satisfactorily capture the main features of the L 2,3 -edge X-ray absorption spectra. Excitations from the core require a large amount of orbital relaxation to yield reasonable energies and X2C-NOCI allows us to treat orbital optimization explicitly. However, the cost of computing the nonorthogonal coupling is higher than in conventional CI. Here, we propose an improved integral screening using overlap-scaled density combined with a continuous measure of the generalized Slater–Condon rules that allows us to estimate if an element is zero before attempting a two-electron integral contraction.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2023

Simulation of the NuScale SMR and Investigation of the Effect of Load-Following on Component Lifetimes

The NuScale SMR has been modelled using the Virtual Environment for Reactor Applications (VERA) multiphysics environment and the results compared with the publicly reported data in the Design Certification Application (DCA). The results show an excellent agreement for the compared axial and radial power distributions, temperature coefficients of reactivity, boron and control rod worths, and fast neutron flux. This NuScale model is then used to investigate the effect of different operational modes on reactor components to determine how flexible load-following operation may affect control rod and reactor pressure vessel (RPV) lifetimes. The control rod degradation is confirmed to primarily affect the silver-indium-cadmium (AIC) rod tip. The degradation rate is observed to follow a non-linear function of core power level where the increase in degradation decreases with insertion depth. For the variation in core power levels expected with current load-following schemes, the total control rod degradation is found to be mild, at 5-10% of usable life per cycle for a reactor operating at <80% power. Nonetheless, this enables load following strategies to be confirmed and/or modified to ensure that control rods do not need to be replaced during the 60+ year life of the reactor. The RPV degradation was found to be almost directly proportional to the core power level and was not overly sensitive to flux shape perturbations. Future work is planned using these damage functions to optimize operation over multiple NuScale SMR units and develop strategies for prognostics and health management.

46 INSTRUMENTATION RELATED TO NUCLEAR SCIENCE AND ↗
DOE OSTI2024

Predictive modeling of NSTX discharges with the updated multi-mode anomalous transport module

Abstract The objective of this study is twofold: firstly, to demonstrate the consistency between the anomalous transport results produced by updated Multi-Mode Model (MMM) version 9.0.4 and those obtained through gyrokinetic simulations; and secondly, to showcase MMM’s ability to predict electron and ion temperature profiles in low aspect ratio, high beta NSTX discharges. MMM encompasses a range of transport mechanisms driven by electron and ion temperature gradients, trapped electrons, kinetic ballooning, peeling, microtearing, and drift resistive inertial ballooning modes. These modes within MMM are being verified through corresponding gyrokinetic results. The modes that potentially contribute to ion thermal transport are stable in MMM, aligning with both experimental data and findings from linear CGYRO simulations. The isotope effects on these modes are also studied and higher mass is found to be stabilizing, consistent with the experimental trend. The electron thermal power across the flux surface is computed within MMM and compared to experimental measurements and nonlinear CGYRO simulation results. Specifically, the electron temperature gradient modes (ETGM) within MMM account for 2.0 MW of thermal power, consistent with experimental findings. It is noteworthy that the ETGM model requires approximately 5.0 ms of computation time on a standard desktop, while nonlinear CGYRO simulations necessitate 8.0 h on 8 K cores. MMM proves to be highly computationally efficient, a crucial attribute for various applications, including real-time control, tokamak scenario optimization, and uncertainty quantification of experimental data.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2021

Structural insights into the substrate specificity of the endonuclease activity of the influenza virus cap-snatching mechanism

Abstract The endonuclease activity within the influenza virus cap-snatching process is a proven therapeutic target. The anti-influenza drug baloxavir is highly effective, but is associated with resistance mutations that threaten its clinical efficacy. The endonuclease resides within the N-terminal domain of the PA subunit (PAN) of the influenza RNA dependent RNA polymerase, and we report here complexes of PAN with RNA and DNA oligonucleotides to understand its specificity and the structural basis of baloxavir resistance mutations. The RNA and DNA oligonucleotides bind within the substrate binding groove of PAN in a similar fashion, explaining the ability of the enzyme to cleave both substrates. The individual nucleotides occupy adjacent conserved pockets that flank the two-metal active site. However, the 2′ OH of the RNA ribose moieties engage in additional interactions that appear to optimize the binding and cleavage efficiency for the natural substrate. The major baloxavir resistance mutation at position 38 is at the core of the substrate binding site, but structural studies and modeling suggest that it maintains the necessary virus fitness via compensating interactions with RNA. These studies will facilitate the development of new influenza therapeutics that spatially match the substrate and are less likely to elicit resistance mutations.

59 BASIC BIOLOGICAL SCIENCES↗
DOE OSTI2018

Correlated Production and Analog Transport of Fission Neutrons and Photons Using Fission Models FREYA, FIFRELIN, and the Monte Carlo Code TRIPOLI-4

Fission modeling in general-purpose Monte Carlo transport codes often relies on average nuclear data provided by the international evaluation libraries. As such, only average fission multiplicities are available and correlations between fission neutrons and photons are missing. Whereas uncorrelated fission physics is usually sufficient for standard reactor core and radiation shielding calculations, correlated fission secondaries are required for specialized nuclear instrumentation and detector modeling. For coincidence counting detector optimization for instance, the precise simulation of fission neutrons and photons that remain correlated in time from birth to detection is essential. New developments were recently integrated into the Monte Carlo transport code TRIPOLI-4 to model fission physics more precisely, the purpose being to access event-by-event fission events from two different fission models: Fission Reaction Event Yield Algorithm (FREYA) and Fission Fragment Evaporation Leading to an Investigation of Nuclear Data (FIFRELIN). TRIPOLI-4 simulations can now be performed, either by connecting via an application programming interface to the Lawrence Livermore National Laboratory fission library including FREYA, or by reading the external fission event data files produced by FIFRELIN beforehand. These new capabilities enable us to easily compare results from the Monte Carlo transport calculations using the two fission models in a nuclear instrumentation application. In the first part of this paper, the broad underlying principles of the two fission models are recalled. We then present the experimental measurements of neutron angular correlations for 252 Cf(sf) and 240 Pu(sf). The correlations were measured for several neutron kinetic energy thresholds. In the latter part of this paper, simulation results are compared with the experimental data. Spontaneous fissions in 252 Cf and 240 Pu are modeled by FREYA or FIFRELIN. Emitted neutrons and photons are subsequently transported to an array of scintillators by TRIPOLI-4 in the analog mode to preserve their correlations. Angular correlations between fission neutrons obtained independently from these TRIPOLI-4 simulations, using either FREYA or FIFRELIN, are compared with the experimental results. In conclusion, for 240 Pu(sf), the measured correlations were used to tune one of the FREYA model parameters. Similarly, different sets of parameters have been tested in FIFRELIN to try to improve the agreement with the experimental data.

46 INSTRUMENTATION RELATED TO NUCLEAR SCIENCE AND ↗
DOE OSTI2023

RAPIDS: Reconciling Availability, Accuracy, and Performance in Managing Geo-Distributed Scientific Data

In modern science, big data plays an increasingly important role. Many scientific applications, such as running simulations on supercomputers or conducting experiments on advanced instruments, produce huge amount of data at unprecedented speed. Analyzing and understanding such big data is the key for scientists to make scientific breakthroughs. However, data might become unavailable for scientists to access when outages or maintenance of the storage system occur, which severely hinders scientific discovery. To improve the data availability, data duplication and erasure coding (EC) are often used. But as the scientific data gets larger, using these two methods can cause considerable storage and network overhead.In this paper, we propose RAPIDS, a hybrid approach that combines the multigrid-based error-bounded lossy compression with erasure coding, to significantly reduce the storage and network overhead required for maintaining high data availability. Our experiments show that RAPIDS reduces the storage overhead by up to 7.5x and network overhead by up to 3x to achieve the same level of availability compared to the regular EC method. We improve RAPIDS by building two models to optimize the fault tolerance configurations and data gathering strategy. We demonstrate that RAPIDS significantly improves performance when running on many CPU cores in parallel or on GPUs.

Wan, Lipeng↗
DOE OSTI2022

Development of a three-dimensional APOLLO3 neutrons deterministic scheme for the CABRI reactor

CABRI is an experimental reactor to study the fuel behavior during reactivity injection transients. These transients being highly multiphysics, the development of suitable modeling and simulation tools to simulate them is important for the optimization of the tests and the control of the experimental conditions. This paper focuses on the development of an APOLLO3 deterministic core calculation tool dedicated to the CABRI transient analysis. It represents the first stage of the incremental process for the implementation of a multiphysics time-dependent modeling of the CABRI transient. The neutron calculation scheme is based on a classical two-step approach. The first step consists of a 281-energy group calculation flux with the TDT-MOC (Method Of Characteristics) solver for cross-section space and energy (23 groups) collapsing for the CABRI different assembly clusters. The bias on a 2D core neutron calculation due to the self-shielding calculation and collapsing on a restricted pattern are investigated thanks to a comparison with a direct full 2D calculation on a quarter of core. The second step relies on a pin-resolved transport 3D transport core calculation with the SN solver MINARET. A progressive numerical validation process is followed to quantify the calculation biases on reactivity and reaction rates at each step using reference calculations with the stochastic code TRIPOLI4. The next development stage toward a multiphysics scheme will be the implementation of the 3D-kinetics equation resolution and the coupling with a core thermal-hydraulics model. (authors)

21 SPECIFIC NUCLEAR REACTORS AND ASSOCIATED PLANTS↗
DOE OSTI2022

Adrian Portales Coop Internship Report

Using the thesis of W.R. Nolan (cite) as a guide, Cobalt Iron (CoFe) powders were reacted with 0.1 wt.% and 0.2 wt.% phosphoric acid in a 20:1 ratio of acetone to phosphoric acid. The powders were then dried at room temperature. The resulting phosphate coated CoFe was then mixed with 0.75 wt.% of the lubricant N,N' ethylene bis-stearamide (trade name: Acrawax C) and hot pressed to form a consolidated soft magnetic material referred to as CoFeP. With an avenue of synthesis for CoFeP determined, a proper amount of stock was synthesized for continuous “brick” production. While under current optimization, these 1x1 mm magnetic bricks will ultimately be placed and secured along the inside wall of each MK Magnetics transformer core by an appropriate CoFeP dispersed epoxy. As of now each brick has been produced though a pressing and annealing process via square 2x2 cm die. Before a brick is made a pressure calculation is run to ensure the dies maximum operating pressure is not exceeded. Figure 1. ensures the user’s safety by showing that the tons-on-ram required for a 2x2 cm square die to reach 760 MPa is below the point of die failure.

36 MATERIALS SCIENCE↗
DOE OSTI2026

Demonstration of Algorithm for Sensor Placement Optimization using Simulation Data

This deliverable reports FY26 progress in advancing a neural-network-based Green’s-function framework for reconstructing neutron-flux distributions from ex-core measurements and for translating reconstruction requirements into a practical detector-layout strategy. Building on the FY25 formulation, the present work had two main objectives: (1) refine and re-evaluate the reconstruction methodology on an updated Purdue University Reactor Number One (PUR-1) model, and (2) develop a systematic, Green’s-function-guided procedure for boundary detector placement.

22 GENERAL STUDIES OF NUCLEAR REACTORS↗
DOE OSTI2016

SUPERMASSIVE BLACK HOLES AND THEIR HOST SPHEROIDS. I. DISASSEMBLING GALAXIES

Several recent studies have performed galaxy decompositions to investigate correlations between the black hole mass and various properties of the host spheroid, but they have not converged on the same conclusions. This is because their models for the same galaxy were often significantly different and not consistent with each other in terms of fitted components. Using 3.6 μm Spitzer imagery, which is a superb tracer of the stellar mass (superior to the K band), we have performed state-of-the-art multicomponent decompositions for 66 galaxies with directly measured black hole masses. Our sample is the largest to date and, unlike previous studies, contains a large number (17) of spiral galaxies with low black hole masses. We paid careful attention to the image mosaicking, sky subtraction, and masking of contaminating sources. After a scrupulous inspection of the galaxy photometry (through isophotal analysis and unsharp masking) and—for the first time—2D kinematics, we were able to account for spheroids; large-scale, intermediate-scale, and nuclear disks; bars; rings; spiral arms; halos; extended or unresolved nuclear sources; and partially depleted cores. For each individual galaxy, we compared our best-fit model with previous studies, explained the discrepancies, and identified the optimal decomposition. Moreover, we have independently performed one-dimensional (1D) and two-dimensional (2D) decompositions and concluded that, at least when modeling large, nearby galaxies, 1D techniques have more advantages than 2D techniques. Finally, we developed a prescription to estimate the uncertainties on the 1D best-fit parameters for the 66 spheroids that takes into account systematic errors, unlike popular 2D codes that only consider statistical errors.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2021

MADE3D: Enabling the Next-Generation High-Torque- Density Wind Generators by Additive Design and 3D Printing

Direct-drive wind turbine generators are increasing in popularity, thanks to recent project developments - especially offshore, where reliability and efficiency are major cost drivers. Yet, high capital costs are forcing many original equipment manufacturers to consider lightweight, high-torque density generators for next-generation multi-megawatt turbines that may be difficult to realize by traditional design or manufacturing methods. In this study, we present a new design framework enabled by advanced machine learning and multimaterial additive manufacturing to perform a magnetic topology optimization that maximizes the torque per rotor active mass for a 15-megawatt direct-drive permanent magnet wind generator. A comparison of the proposed approach against conventional topology optimization demonstrated a significant increase in computational efficiency and accuracy in performance predictions. Results using single and multimaterial compositions for rotor core and magnets identify a wider choice of 3D printable designs for a given specification. A hybrid combination of sintered and dysprosium-free polymer-bonded magnets shows good potential for torque performance by saving material costs up to 8.75%. More than 30% improvement in rotor torque densities is identified which can marginally improve the overall generator torque density. With the rapid evolution of multipowder deposition technologies, this study can greatly inspire a new paradigm for design-driven manufacturing with novel material compositions and lightweight, low-cost, high-strength multimaterial geometries that were previously unexplored for direct-drive generators.

3D printing↗