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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 325 records · Page 18
All sourcesNASA NTRSDOE OSTI
DOE OSTI2023

Thermal Calculations to Determine Maximum Zircaloy Temperatures During Reactor Operations for Campaign 1 Fuel Assemblies

The H-Canyon Facility plans on processing bundles from Non-Aluminum Spent Nuclear Fuel (NASNF) Risk Group 1 (UO 2 core fuels). Uranium-zirconium (UZr) alloys and zirconium clad UO 2 fuel containing UZr intermetallic compound have the potential to cause explosions during dissolution. UZr intermetallic typically only forms when uranium and zirconium (or zirconium alloy) cladding are in contact at high temperatures. Thermal modeling was performed to determine the maximum cladding temperature for Campaign 1 Zircoloy cladded fuel assembles during reactor operation to help determine if the UZr intermetallic compound could have formed during reactor operations. The temperature of 350°C was chosen as a conservative minimum value for the possible formation of intermetallic UZr compound. The modeling approach, inputs, and results are outlined in this document.

11 NUCLEAR FUEL CYCLE AND FUEL MATERIALS↗
DOE OSTI2025

Implementation of fuel management multi-cycle optimization capabilities in RAVEN optimization framework

Optimization in nuclear fuel-management assists the core reload engineer with finding optimal out-of-core and in-core strategies. RAVEN is INL’s open source software that is equipped with fuel-management optimization capabilities including single-cycle, single- and multi-objective optimization of pressurized water reactors (PWRs) loading patterns (LP) of a fresh core using genetic algorithm (GA) and non-dominated sorting genetic algorithm (NSGA-II). In practice, however, medium and long term planning of fuel-management needs a multi-cycle approach, where the history and availability of fuel assemblies is considered in the optimization process. In this paper, we present a description of an initial expansion of RAVEN fuel-management optimization capabilities for a multi-cycle optimization framework. N-th cycle optimization capabilities that account for the unique history of recycled fuel assembly in the core were added. The multi-cycle optimization approach taken is formulated as a cycle-wise optimization problem where out-of-core decisions are used to onset each cycle optimization. Out-of-core decisions are managed externally to the in-core optimization by a fuel inventory management module. A proof-of-concept optimization problem is also presented.

42 - ENGINEERING↗
DOE OSTI2022

Sensor assemblies and methods for emulating interaction of entities within water systems

Sensor assemblies are provided for use in modeling water systems. These sensor assemblies can be used as sensor fish. These assemblies can include a circuit board supporting processing circuitry components on either or both opposing component support surfaces of the circuit board and a housing above the circuit board and the components, with the housing being circular about the circuit board in at least one cross section, and wherein the supporting surfaces of the circuit board are substantially parallel with the plane of the housing in the one cross section. Methods for emulating interaction of entities within water systems are provided. The methods can include introducing a sensor assembly into a water system. The sensor assembly can include: a circuit board supporting processing circuitry components on either or both of opposing component support surfaces of the circuit board; a housing about the circuit board and the components, the housing being circular about the circuit board in at least one cross section; and wherein the support surfaces of the circuit board are substantially parallel with the plane of the housing in the one cross section.

Deng, Z. Daniel↗
DOE OSTI2022

Recreating Fuel Cell Catalyst Degradation in Aqueous Environments for Identical-Location Scanning Transmission Electron Microscopy Studies

The recent surge in interest of proton exchange membrane fuel cells (PEMFCs) for heavy-duty vehicles increases the demand on the durability of oxygen reduction reaction electrocatalysts used in the fuel cell cathode. This prioritizes efforts aimed at understanding and subsequently controlling catalyst degradation. Identical-location scanning transmission electron microscopy (IL-STEM) is a powerful method that enables precise characterization of degradation processes in individual catalyst nanoparticles across various stages of cycling. Recreating the degradation processes that occur in PEMFC membrane electrode assemblies (MEAs) within the aqueous cell used for IL-STEM experiments is vital for generating an accurate understanding of these processes. In this work, we investigate the type and degree of catalyst degradation achieved by cycling in an aqueous cell compared to a PEMFC MEA. While significant degradation is observed in IL-STEM experiments performed on a traditional Pt catalyst using the standard accelerated stress test potential window (0.6-0.95 VRHE), degradation of a PtCo catalyst designed for heavy-duty vehicle use is very limited compared to that observed in MEAs. We therefore explore various experimental parameters such as temperature, acid type, acid concentration, ionomer content, and potential window to identify conditions that reproduce the degradation observed in MEAs. We find that by extending the cycling potential window to 0.4-1.0 V RHE in an electrolyte containing Pt ions, the degraded particle size distribution and alloy composition better match that observed in MEAs. In particular, these conditions increase the relative contribution of Ostwald ripening, which appears to play a more significant role in the degradation of larger alloy particles supported on high-surface-area carbons than coalescence. Results from this work highlight the potential for discrepancies between ex situ aqueous experiments and MEA tests. While different catalysts may require a unique modification to the AST protocol, strategies provided in this work enable future in situ and identical-location experiments that will play an important role in the development of robust catalysts for heavy-duty vehicle applications.

30 DIRECT ENERGY CONVERSION↗
DOE OSTI2025

Mesoscale fractal whey protein particles derived from microscale linear-shaped protein assemblies (Part 1): Manufacturing method and particle characteristics

Whey protein isolates (WPI) are widely used in processed foods for their versatile functional properties. Modifying the structural properties of proteins by assembling them into mesoscale or microscale particles may improve their functionality and broaden their applications. This study aims to manufacture and characterize mesoscale whey protein particles (WPP) derived from WPI. Two types of WPP, WPP1 (0.05 mL/min) and WPP2 (0.25 mL/min), were prepared through a multistep approach involving liquid antisolvent (LAS) precipitation, heat treatment, and microfluidization. Liquid antisolvent precipitation was performed by injecting a 20% (wt/vol) WPI dispersion (pH 7) into an ethanol-glycerol mixture (75:25, vol/vol) under laminar flow, followed by heat treatment at 80°C for 20 min as a particle hardening step. This process produced stable fiber- and ribbon-shaped whey protein assemblies (WPA), which served as precursors to WPP. Subsequent microfluidization (150 MPa, 6 passages) reduced the size of WPA, yielding mesoscale WPP with irregular morphologies and a more uniform size distribution, as revealed by microscopy and dynamic light scattering. ζ-Potential and fluorescence labeling indicated higher surface charge and surface hydrophobicity of WPP compared with untreated WPI. The WPP showed internal mass fractal and surface fractal structures at larger length scales, analyzed using small-angle X-ray scattering. Fourier transform infrared spectroscopy demonstrated an increased fraction of intermolecular β-sheets in WPP, suggesting that hydrogen bonding contributed to their formation. Gel electrophoresis confirmed that disulfide bonds served as the primary cross-links stabilizing the WPP structure. Furthermore, turbidity measurements showed that WPP exhibited superior colloidal phase stability compared with untreated WPI and maintained high colloidal stability under both acidic and neutral pH conditions.

Antisolvent precipitation↗
DOE OSTI2023

Co-deposition of hole-selective contact and absorber for improving the processability of perovskite solar cells

Simplifying the manufacturing processes of renewable energy technologies is crucial to lowering the barriers to commercialization. In this context, to improve the manufacturability of perovskite solar cells (PSCs), here we have developed a one-step solution-coating procedure in which the hole-selective contact and perovskite light absorber spontaneously form, resulting in efficient inverted PSCs. We observed that phosphonic or carboxylic acids, incorporated into perovskite precursor solutions, self-assemble on the indium tin oxide substrate during perovskite film processing. They form a robust self-assembled monolayer as an excellent hole-selective contact while the perovskite crystallizes. Our approach solves wettability issues and simplifies device fabrication, advancing the manufacturability of PSCs. Our PSC devices with positive-intrinsic-negative (p-i-n) geometry show a power conversion efficiency of 24.5% and retain >90% of their initial efficiency after 1,200 h of operating at the maximum power point under continuous illumination. The approach shows good generality as it is compatible with different self-assembled monolayer molecular systems, perovskites, solvents and processing methods.

14 SOLAR ENERGY↗
DOE OSTI2023

Geology and elevation shape bacterial assembly in Antarctic endolithic communities

Ice free areas of continental Antarctica are among the coldest and driest environments on Earth, and yet, they support surprisingly diverse and highly adapted microbial communities. Endolithic growth is one of the key adaptations to such extreme environments and often represents the dominant life-form. Despite growing scientific interest, little is known of the mechanisms that influence the assembly of endolithic microbiomes across these harsh environments. Here, we used metagenomics to examine the diversity and assembly of endolithic bacterial communities across Antarctica within different rock types and over a large elevation range. While granite supported richer and more heterogeneous communities than sandstone, elevation had no apparent effect on taxonomic richness, regardless of rock type. Conversely, elevation was clearly associated with turnover in community composition, with the deterministic process of variable selection driving microbial assembly along the elevation gradient. The turnover associated with elevation was modulated by geology, whereby for a given elevation difference, turnover was consistently larger between communities inhabiting different rock types. Overall, selection imposed by elevation and geology appeared stronger than turnover related to other spatially-structured environmental drivers. Our findings indicate that at the cold-arid limit of life on Earth, geology and elevation are key determinants of endolithic bacterial heterogeneity. This also suggests that warming temperatures may threaten the persistence of such extreme-adapted organisms.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2024

Solvent-Dependent Dynamics of Cellulose Nanocrystals in Process-Relevant Flow Fields

Flow-assisted alignment of anisotropic nanoparticles is a promising route for the bottom-up assembly of advanced materials with tunable properties. While aligning processes could be optimized by controlling factors such as solvent viscosity, flow deformation, and the structure of the particles themselves, it is necessary to understand the relationship between these factors and their effect on the final orientation. In this study, we investigated the flow of surface-charged cellulose nanocrystals (CNCs) with the shape of a rigid rod dispersed in water and propylene glycol (PG) in an isotropic tactoid state. In situ scanning small-angle X-ray scattering (SAXS) and rheo-optical flow-stop experiments were used to quantify the dynamics, orientation, and structure of the assigned system at the nanometer scale. The effects of both shear and extensional flow fields were revealed in a single experiment by using a flow-focusing channel geometry, which was used as a model flow for nanomaterial assembly. Due to the higher solvent viscosity, CNCs in PG showed much slower Brownian dynamics than CNCs in water and thus could be aligned at lower deformation rates. Moreover, CNCs in PG also formed a characteristic tactoid structure but with less ordering than CNCs in water owing to weaker electrostatic interactions. The results indicate that CNCs in water stay assembled in the mesoscale structure at moderate deformation rates but are broken up at higher flow rates, enhancing rotary diffusion and leading to lower overall alignment. Albeit being a study of cellulose nanoparticles, the fundamental interplay between imposed flow fields, Brownian motion, and electrostatic interactions likely apply to many other anisotropic colloidal systems.

36 MATERIALS SCIENCE↗
DOE OSTI2025

Birefringent Glass‐Engraved Quasi‐Linear Nanograting Metasurface Based on Self‐Organizing Process for Large Aperture High Power Laser Applications

All-glass metasurface “nanograting” structures that exhibit birefringence in the formed layer are reported. The key enabler of this work is ion beam processing at an angle sufficiently off-normal incidence, inducing self-assembly of a deposited metal layer into quasi-linear metallic features that can function as an etching mask. As a result, a fused silica metasurface, monolithic to the underlying substrate, is demonstrated at 375 nm wavelength to exhibit a phase delay angle of 30° between the principal axes. The capability of an angled etch mask replenishment process is also demonstrated for achieving deeper etch depth and for increasing the grating period, another first – to the best of the knowledge. This is the first display of a technology capable of fabricating glass-engraved near-linear grating structure with a feature-to-feature period as small as 118.6 nm. Furthermore, this technology has the potential to generate grating-like structures with periods as small as 12.4 nm, as demonstrated here with reactive ion beam processing assisted mask assembly. Furthermore, these structures are shown to have reflectivity < 0.4% across the wavelength band 350 nm – 1000 nm. Such a technology can enable laser-durable grating structures for the deep-UV and even down to soft X-ray wavelengths.

Ray, Nathan J. [Lawrence Livermore National Labora↗
DOE OSTI2021

Deterministic chaos in the self-assembly of β sheet nanotubes from an amphipathic oligopeptide

The self-assembly of designed peptides into filaments and other higher-order structures has been the focus of intense interest because of the potential for creating new biomaterials and biomedical devices. These peptide assemblies have also been used as models for understanding biological processes, such as the pathological formation of amyloid. Here we investigate the assembly of an octapeptide sequence, Ac-FKFEFKFE-NH2, motivated by prior studies that demonstrated that this amphipathic beta strand peptide self-assembled into fibrils and biocompatible hydrogels. Using high-resolution cryoelectron microscopy (cryo-EM), we are able to determine the atomic structure for two different coexisting forms of the fibrils, containing four and five beta sandwich protofilaments, respectively. Surprisingly, the inner walls in both forms are parallel beta sheets, while the outer walls are antiparallel beta sheets. Our results demonstrate the chaotic nature of peptide self-assembly and illustrate the importance of cryo-EM structural analysis to understand the complex phase behavior of these materials at near-atomic resolution.

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

Inferring assembly-curving trends of bacterial micro-compartment shell hexamers from crystal structure arrangements

Bacterial microcompartments (BMC) are complex macromolecular assemblies that participate in varied chemical processes in about one fourth of bacterial species. BMC-encapsulated enzymatic activities are segregated from other cell contents by means of semipermeable shells, justifying why BMC are viewed as prototype nano-reactors for biotechnological applications. Herein, we undertook a comparative study of bending propensities of BMC hexamers (BMC-H), the most abundant shell constituents. Published data show that some BMC-H, like β -carboxysomal CcmK, tend to assemble flat whereas other BMC-H often build curved objects. Inspection of available crystal structures presenting BMC-H in tiled arrangements permitted us to identify two major assembly modes with a striking connection with experimental trends. All-atom molecular dynamics (MD) supported that BMC-H bending is triggered robustly only from the arrangement adopted in crystals by BMC-H that experimentally form curved objects, leading to very similar arrangements to those found in structures of recomposed BMC shells. Simulations on triplets of planar-behaving hexamers, which were previously reconfigured to comply with such organization, confirmed that bending propensity is mostly defined by the precise lateral positioning of hexamers, rather than by BMC-H identity. Finally, an interfacial lysine was pinpointed as the most decisive residue in controlling PduA spontaneous curvature. Globally, results presented herein should contribute to improve our understanding of the variable mechanisms of biogenesis characterized for BMC, and of possible strategies to regulate BMC size and shape.

59 BASIC BIOLOGICAL SCIENCES↗
DOE OSTI2025

Liquid Sorption-Enhanced Haber–Bosch Process

The use of a liquid sorbent in a traditional Haber-Bosch process enables significant improvements in energy efficiency and potential cost savings for arguably the most important chemical process on the planet. The approach presented in this report employs an incompressible liquid sorbent that absorbs and releases ammonia (NH 3 ) under specific conditions. To achieve this, we investigate reactions of ammonia and pure phosphoric acid (H 3 PO 4 , PA), which rapidly neutralize to form an equilibrated solution of monoammonium phosphate (MAP) and diammonium phosphate (DAP) that functions as a reversible and regenerable sorbent. Through intimate contact of the gas-phase Haber-Bosch reaction mixture with this liquid absorbent, complete equilibrium uptake may be achieved in an appropriately sized separator, and facile separation occurs through the use of independent liquid and gas phases. Following depressurization and release of the ammonia product, only the incompressible fluid needs to be repressurized and returned to the reactor. This study documents proof-of-concept absorption and desorption experiments carried out in 75 mL batch reactors, predominantly charged with precise MAP and DAP mixtures that equilibrate at process-relevant temperatures and pressures. We then assemble the first thermodynamic relationships that underlie this advantaged separation strategy, validated by reactive force field (ReaxFF) interatomic potential simulations, and benchmarked with traditional separation routes via process modeling and technoeconomic analysis. The scale of energy consumption in the century-old Haber-Bosch process is massive, and the elegant liquid sorption approach reported here offers opportunities to enhance its energy efficiency for the next frontier of ammonia synthesis.

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

Characterization of the Fusion Zone in Laser Beam Welds on SS304L

Designing a welded joint requires consideration of the welding process, component/assembly structure and weld geometry, material composition, properties, and desired joint performance. The designer must also specify a set of acceptance criteria used to evaluate the welds. This study was conducted to support the design team responsible for specifying the spot weld profile by investigating the relationship between weld process parameters and the weld geometry and properties to further inform design optimization. The subjects of this study are two thin stainless steel 304L (SS304L) components joined by Laser Beam Welding (LBW). The components are the Housing, which contains flexible circuitry, and the Cover that protects the circuitry during handling, installation, and under service loads. Figure 1 illustrates coupon versions of the Cover and Housing used to simulate the interface between these components for weld testing. These coupon representations of assembly components were designed to match the material and relevant geometry related to the welded joint while other features not relevant to the welded joint are excluded.The objective of this study was to characterize the sensitivity of the weld geometry and mechanical properties to the input weld parameters to inform further Finite Element Analysis (FEA) efforts in balancing joint strength against assembly deformation caused by the welding process. Characterization was accomplished by varying laser welding parameters around the current design values and measuring weld geometry on the cross-sections. Nanoindentation with a spherical and flat-ended tip was used on polished section cuts of the weld to obtain direct estimates of the stress-strain response of the Fusion Zone (FZ) for comparison to the Base Metal (BM).

42 ENGINEERING↗
DOE OSTI2023

Student Travel Support for the Inaugural Gordon Research Seminar on Multiphoton Processes (Final Technical Report)

This project provided financial support for early-career participants of the 2022 Gordon Research Seminar (GRS) on Multiphoton Processes, which was held on June 11 & 12, 2022 in Smithfield, Rhode Island, in conjunction with the Gordon Research Conference (GRC) on the same topic, held on June 12-17, 2022 in the same location. The GRC on Multiphoton Processes is an established conference series in the field of Atomic, Molecular and Optical (AMO) Physics with intense lasers. It regularly attracts around one hundred fifty researchers from around the world to present and discuss their forefront research featuring light-matter interaction in a variety of systems, ranging from atoms and molecules to nanosystems. In order to increase the attendance of early-career researchers at the GRC, in particular graduate students, post-docs, and other scientists with comparable levels of experience and education, the general assembly of the GRC on Multiphoton Processes decided during their last session in 2018 to organize a Gordon Research Seminar in conjunction with the next conference and organized and attended by early-career researchers. The GRS's primary intent is to provide a forum to graduate students and post-docs working in the field of intense and ultrafast AMO physics to present and exchange new data and cutting-edge ideas and to network with their peers at other research institutions around the U.S. and the world.

74 ATOMIC AND MOLECULAR PHYSICS↗
DOE OSTI2020

Programming van der Waals interactions with complex symmetries into microparticles using liquid crystallinity

Asymmetric interactions such as entropic (e.g., encoded by nonspherical shapes) or surface forces (e.g., encoded by patterned surface chemistry or DNA hybridization) provide access to functional states of colloidal matter, but versatile approaches for engineering asymmetric van der Waals interactions have the potential to expand further the palette of materials that can be assembled through such bottom-up processes. We show that polymerization of liquid crystal (LC) emulsions leads to compositionally homogeneous and spherical microparticles that encode van der Waals interactions with complex symmetries (e.g., quadrupolar and dipolar) that reflect the internal organization of the LC. Experiments performed using kinetically controlled probe colloid adsorption and complementary calculations support our conclusion that LC ordering can program van der Waals interactions by ~20 k B T across the surfaces of microparticles. Because diverse LC configurations can be engineered by confinement, these results provide fresh ideas for programming van der Waals interactions for assembly of soft matter.

36 MATERIALS SCIENCE↗
DOE OSTI2022

In Situ Probing and Investigation of the Crystal Growth of Highly Correlated Intermetallics

The proposal seeks to investigate the synthetic process of a new class of highly correlated intermetallics Ce n+1 Co n Ge 3n+1 (n = 1 – 6). This family of compounds is attractive as members of the series consist of subunits found in quantum materials. With our efforts to grow single crystals, we will address the fundamental questions of 1) how do crystals that are built from subunits form during crystallization and 2) what determines how these subunits arrange. We hypothesize that the complex intergrowth structures of Ce n+1 Co n Ge 3n+1 form upon cooling by the assembly of subunit-like clusters that exist prior to crystallization in the melt. The second hypothesis is layer-by-layer growth. The third hypothesis is an alternative growth mechanism, such as the conversion of metastable structure into a different structure. By understanding the assembly of subunits, strategies to affect process could emerge, which will ultimately lead to controlled heterostructural stacking of various subunits in the growth of bulk materials.

36 MATERIALS SCIENCE↗
DOE OSTI2025

Rare Earth Element-Induced Condensation of the Block V of the Repeats-in-Toxin Domain from CyaA from Bordetella pertussis for Separations

Rare earth elements (REEs) are critical for the development of a range of new technologies. However, the current industrial separation processes of these metals from natural sources, recycled materials, and industrial effluents involve the large consumption of organic solvents, resulting in a sizable environmental footprint. We aim to exploit the high affinity of the block V peptide of the repeats-in-toxin (RTX) domain of the adenylate cyclase protein from Bordetella pertussis for the separation of REEs. This peptide selectively binds with lanthanide (Ln) cations and can undergo Ln-induced phase separation, which can be used in bioseparation processes. Here, we evaluated the self-assembling structures of complexes of the RTX domain peptide folded in the presence of Ln 3+ cations. Size distribution and surface potential measurements of complexes were taken to understand the Ln-induced changes in the complexed peptide. Transmission electron microscopy imaging was used to explore the structures of complexes, while anomalous small-angle X-ray scattering measurements were used to determine the distribution of Ln 3+ ions within the protein-based macrostructures. In the presence of excess Ln 3+ , we observed the formation of coral-like cylindrical structures comprised of Ln 3+ -RTX complexes, with approximately eight trivalent metals per peptide within the nanosized assemblies. These findings provide new insights into the structural organization of assembled RTX domains and their ability to coordinate with REEs, forming nanosized, metal-rich structures that naturally condense, providing a proof-of-concept for protein-based separation processes of these critical materials.

chemical structure↗
DOE OSTI2021

Process Control Plan to Monitor Acceptable Levels of Flux and other residues

IPC J-STD –001G, Amendment 1 requires that the assembler have a sampling plan to assure that the process remains in control once qualified and validated. It is well documented that electrochemical failures occur at component sites where flux residues are not fully activated. It is also well known that specific components have a higher risk of electrochemical failure. Selecting a control plan that monitors the process and its performance on challenging components provides assurance that the process maintains control once established during process qualification. The test board used to qualify the process establishes an upper and lower spec limit for each of the component types on the test board. Surface Insulation Resistance upper and lower control limits, using challenging components that are representative of production hardware, represent a golden process condition. The golden image is a measure of process deviations that represents the performance of a resistance curve within a specific period. The objective is to judge whether the process in or out of control.

42 ENGINEERING↗