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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 1,171 records · Page 65
All sourcesNASA NTRSDOE OSTI
DOE OSTI2022

HyMARC Seedling: Optimized Hydrogen Adsorbents via Machine Learning and Crystal Engineering

This final report is presented in two parts: In Part 1, the H 2 capacities of a diverse set of 918,734 metal-organic frameworks (MOFs) sourced from 19 databases is predicted via machine learning (ML). Using only 7 structural features as input, ML identifies 8,282 MOFs with the potential to exceed the capacities of state-of-the-art materials. The identified MOFs are predominantly hypothetical compounds having low densities (<0.31 g/cm3) in combination with high surface areas (>5,300 m2/g), void fractions ($0.90), and pore volumes (>3.3 cm3/g). The relative importance of the input features are characterized, and dependencies on the ML algorithm and training set size are quantified. The most important features for predicting H 2 uptake are pore volume (for gravimetric capacity) and void fraction (for volumetric capacity). The ML models are available on the web, allowing for rapid and accurate predictions of the hydrogen capacities of MOFs from limited structural data; the simplest models require only a single crystallographic feature. In part 2, ways to improve the poor powder packing density of MOFs is discussed. More specifically, a strategy that improves packing efficiency and volumetric hydrogen gas storage density dramatically through engineered morphologies and controlled-crystal size distributions is presented that holds promise for maximizing storage capacity for a given MOF. The packing density improvement, demonstrated for the benchmark sorbent MOF-5, leads to a significant enhancement of volumetric hydrogen storage performance relative to commercial MOF-5. System model projections demonstrate that engineering of crystal morphology/size or use of a bimodal distribution of cubic crystal sizes in tandem with system optimization can surpass the 25 g/L volumetric capacity of a typical 700 bar compressed storage system and exceed the DOE targets 2020 volumetric capacity (30 g/L). Finally, a critical link between improved powder packing density and reduced damage upon compaction is revealed leading to sorbents with both high surface area and high density.

08 HYDROGEN↗
DOE OSTI2025

Advanced Modeling and Process-Materials Co-Optimization Strategies for Swing Adsorption Based Gas Separations

This project devised a computational framework for simultaneously co-optimizing pressure swing adsorption process designs along with the sorbent materials (specifically, metal-organic frameworks) to be employed in the associated packed bed columns. The materials optimization aspect involved search over a design space that can describe the material’s molecular structure, while the process optimization aspect considered various process degrees of freedom for steps arising in various cycle configurations. This framework was demonstrated on the separation of nitrogen and carbon dioxide, which arises ubiquitously in a multitude of post-combustion carbon capture and “blue” hydrogen production applications. Our results led to metal-organic framework molecular descriptor choices that are predicted to outperform standard structures used in practice, providing guidance for future metal-organic framework synthesis efforts.

20 FOSSIL-FUELED POWER PLANTS↗
DOE OSTI2025

Acoustophoretic Additive Manufacturing for Scalable 3D Battery Electrodes

This project focused on investigating two acoustic-based processing methods: a nozzle-based printhead and a chamber that map to two different battery electrode architectures: (1) a line-pattern electrode and (2) a grid-pattern electrode. These two parallel manufacturing and electrode geometry explorations were proposed for the project to understand the process space of acoustic-based manufacturing methods to fabricate patterned battery electrodes. This two-path exploration also allowed us to de-risk the overall project and not rely on a single process for creating patterned electrodes. This project consisted of six high-level tasks aimed at transitioning the concept of acoustic focusing for battery electrodes from a technology readiness level (TRL) of 1 to 3 by project conclusion. Overall, we believe we have developed a practical and high-impact processing method that is chemistry agnostic and suitable for large-area fabrication of both 3D LIBs and other functional material systems where structuring on the scale of tens of microns has the potential to break conventional bulk material trade-offs in performance. In the case of batteries for electric vehicles, structuring 3D LIBs with our acoustic process breaks traditional energy and power trade-offs observed with conventional flat battery packs.

25 ENERGY STORAGE↗
NASA NTRSDate not supplied

Error Sources and Mitigation Strategies for Thermocouples Integrated in Flexible Thermal Protection System Materials

Brief Presenter Biography:Ruth Miller is an aer-ospace systems engineer in the Entry Systems and Ve-hicle Development Branch at NASA Ames Research Center.Introduction:The flexible thermal protection sys-tem (FTPS) on NASA’s Low-Earth Orbit Flight Test of an Inflatable Decelerator (LOFTID) vehicle will be in-strumented with thermocouples (TCs) to measure the in-depth thermal response during entry into Earth’s atmos-phere[1, 2]. Accurate flight temperature measurements are critical for verifying vehicle performance during the flight test and reducing uncertainties in the thermal models.However,the deployable nature of inflatable decelerator technology presents challengesfor integrat-ing TCs, specifically the TCsneed to be compactableand cannot damage the FTPSnor the inflatable structure(IS).Unlike traditional rigid aeroshells, routing TCsthrough the thickness of the FTPS could cause signifi-cant damage during packing of the deployable aeroshellbecause the different layers may shift small amounts in relation to each other imparting strain on the TCsand FTPS materials. The LOFTID TCleads are routed from the measurement location back to the data acquisition system in the vehicle centerbody within the same FTPS layer that they are monitoring the temperature. This ap-proach eliminates the need to put holes in the FTPS lay-ers,butas a consequence,the insulated TCleads travel for an appreciable distance through a region that will expose them to high temperaturesand large thermal gra-dients.LOFTID’s TCswere baselined to be commercially available Type K TCswith a binder impregnated glass braid insulation. These TCswere chosen because they had been used successfully on IRVE-3 and in ground-based arc jet testing. Additionally, these TCsdid notdamage the FTPS nor IS during packing and deploy-ment testing. However, the glass braid insulation is only rated to a maximum continuous use temperature of 482ºC. For reference, the duration of the heat pulse on the LOFTID vehicle is on the order of minutes and themaximum predicted temperaturebeneaththe outermost FTPS layersis 1350ºC.Ground-based testing in a tube furnace at NASA Ames Research Centerwas conducted to determine if the baseline TCsrouted through FTPS samples would survive and provide accurate temperature measure-mentsat LOFTID flight-relevant temperatures[3].The test results showed large measurement errors occurred beginning at approximately 400°C due to conductive deposits on the TCinsulation electrically shorting the TCleads.The conductive deposits and thus electrical shorting weredetermined to be caused by twoerror sources:1.The organic binder on the TCinsulation carbon-izingin a high temperature, low oxygen envi-ronment2.Decomposition products from the FTPSperme-atingthe braided TC insulationFurther testing in the tube furnace demonstrated that heat cleaning the TCinsulation effectivelyremovedthe organic binder andeliminatedthe first error source.The second error sourcewas shown to be mitigated by the addition of amica wraparound each individual TCleadtoact as an impermeable barrier.To understand the applicability of theground-based tube furnace test results to flight,anarc jet testseriesat Boeing’s Large Core Arc Tunnel (LCAT) facilitywas conducted[4].The error sourcesand mitigation strate-giesidentified in the tube furnace testing were substan-tiatedin the arc jet testing.However, the arc jet testing also revealed three new error sources:1.Glass TCinsulation meltingwhich resultsin electrical shorting of the TCeither through di-rect contact between the two leads or through the electrically conductive FTPS materials2.TCwire meltingwhich results in a noisy and/or open-loop TCresponse3.Type K TCwire green-rotwhich results in large calibration errors Scope of the Presentation:This presentation will include a brief discussion onthe effect of electrical shorting on the output of a TC(i.e. how to identify elec-trical shorting in TCdataand what the associated erroris).The tube furnace and arc jet test resultswill be dis-cussedand the solutions LOFTID is implementing to mitigate the error sourcesidentified in the tube furnace and arc jet testingwill be presented.Additionally, futureresearch and development work to eliminateTCerror sourcesfor future missionswill be recommended.

R A Miller↗
DOE OSTI2024

Manufacturing porous U-10Zr metallic fuels with controllable microstructure by volume control spark plasma sintering

In this paper, the volume control spark plasma sintering tool has been designed and applied to sinter porous U-10Zr metallic fuels, by which the sintered sample volume can be precisely controlled. Ethanol and NH 4 HCO 3 are used to control the powder compact or as pore formers to control the pore size and pore structure. Without pore formers, the fuel pellet displays an inhomogeneous microstructure consisting of highly porous and highly densified areas. Uneven powder stacking in the green body results in a non-uniform microstructure, and in the closed-packed area, Joule heating accelerates the neck formation and densification. The addition of ethanol reduces the friction between the powders, resulting in isolated pores formed by the stacking of powders during the sintering. By adding NH 4 HCO 3 , the pore size, and structure can be well controlled, and an interconnected pore structure can be obtained upon the decomposition of the NH 4 HCO 3 . Further, a uniform microstructure and pore distributions can be achieved through the U-10Zr fuel pellets by controlling current flow during the volume control SPS sintering. The microstructure and phase characterization of the sintered porous U-10Zr pellets show major phases of α-U and α-Zr for the sample with short dwelling. For the sample with long dwelling (30 min), the ω UZr 2 in the Zr-enriched area has been observed. The strategy of volume control SPS sintering with the assistance of pore formers could be used to fabricate porous U-10Zr metallic fuels to mimic the microstructure evolution of irradiated metallic fuels (including porosity) and could enable a possible solution for the design of new sodium-free metallic fuels for high burnup.

11 NUCLEAR FUEL CYCLE AND FUEL MATERIALS↗
DOE OSTI2019

Correlated spin canting in ordered core-shell Fe 3 O 4 / Mn x Fe 3 - x O 4 nanoparticle assemblies

Polarization-analyzed small-angle neutron-scattering methods are used to determine the spin arrangements and experimental length scales of magnetic correlations in ordered three-dimensional assemblies of ~7.4-nm-diam core-shell Fe 3 O 4 /Mn x Fe 3–x O 4 nanoparticles. In moderate to high magnetic fields, the assemblies display a canted magnetic structure where the canting direction is coherent from nanoparticle to nanoparticle, in contrast to the less extended, more single-particle-like behavior for similar ferrite assemblies. The observed magnetic scattering is modeled by assuming that the interparticle dipolar coupling combined with Zeeman effects in a field leads to nanoparticle domains with preferred net spin alignments relative to packing symmetry axes. Over a range of fields and temperatures, the model qualitatively explains the observed scattering anomalies in terms of clusters that vary in area and thickness, highlighting the complex structures adopted in real, dense nanoparticle systems. Here, the clusters often have a strong two-dimensional magnetic character which is attributed to structural stacking faults and the resulting influence of interparticle dipolar interactions for these magnetically soft nanoparticles.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
NASA NTRS2016

Optimization of a Hot Structure Aeroshell and Nose Cap for Mars Atmospheric Entry

The National Aeronautics and Space Administration (NASA) is preparing to send humans beyond Low Earth Orbit and eventually to the surface of Mars. As part of the Evolvable Mars Campaign, different vehicle configurations are being designed and considered for delivering large payloads to the surface of Mars. Weight and packing volume are driving factors in the vehicle design, and the thermal protection system (TPS) for planetary entry is a technology area which can offer potential weight and volume savings. The feasibility and potential benefits of a ceramic matrix composite hot structure concept for different vehicle configurations are explored in this paper, including the nose cap for a Hypersonic Inflatable Aerodynamic Decelerator (HIAD) and an aeroshell for a mid lift-to-drag (Mid L/D) concept. The TPS of a planetary entry vehicle is a critical component required to survive the severe aerodynamic heating environment during atmospheric en- try. The current state-of-the-art is an ablative material to protect the vehicle from the heat load. The ablator is bonded to an underlying structure, which carries the mechanical loads associated with entry. The alternative hot structure design utilizes an advanced carbon-carbon material system on the outer surface of the vehicle, which is exposed to the severe heating and acts as a load carrying structure. The preliminary design using the hot structure concept and the ablative concept is determined for the spherical nose cap of the HIAD entry vehicle and the aeroshell of the Mid L/D entry vehicle. The results of the study indicate that the use of hot structures for both vehicle concepts leads to a feasible design with potential weight and volume savings benefits over current state-of-the-art TPS technology that could enable future missions.

Langston, Sarah L.↗
DOE OSTI2014

Magnetic structures of β{sub I}-Li{sub 2}CoSiO{sub 4} and γ{sub 0}-Li{sub 2}MnSiO{sub 4}: Crystal structure type vs. magnetic topology

The magnetic structure and properties of the candidate lithium-ion battery cathode materials Pbn2{sub 1}(≡Pna2{sub 1}) Li{sub 2}CoSiO{sub 4} and P2{sub 1}/n Li{sub 2}MnSiO{sub 4} have been studied experimentally using low-temperature neutron powder diffraction and magnetometry. Both materials undergo long-range antiferromagnetic ordering, at 14 K and 12 K respectively, due to super–super-exchange mediated by bridging silicate groups. Despite having different crystal structures (wurtzite- vs. “dipolar”-type), Li{sub 2}CoSiO{sub 4} and Li{sub 2}MnSiO{sub 4} have the same topology in terms of magnetic interactions, and adopt collinear magnetic structures of the same type with the propagation vectors (0, 1/2, 1/2) and (1/2, 0, 1/2), respectively. The magnetic moments in the two materials are aligned in parallel and obliquely to the distorted closed-packed layers of oxygen atoms. The experimentally observed values of the ordered magnetic moments, 2.9 μ{sub B} and 4.6 μ{sub B}, are close to those expected for d{sup 7} Co{sup 2+} and d{sup 5} Mn{sup 2+}, respectively. - Graphical abstract: Despite the different crystal structures β{sub I}-Li{sub 2}CoSiO{sub 4} and γ{sub 0}-Li{sub 2}MnSiO{sub 4} have similar magnetic topology and as a result adopt magnetic structure of the same type. - Highlights: • Magnetic structures of Li{sub 2}CoSiO{sub 4} and Li{sub 2}MnSiO{sub 4} were studied for the first time. • Both materials antiferromagnetically order around 12–14 K. • Despite different crystal structure magnetic structures are of the same type. • The fact is attributed to similar topology of magnetic interactions.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2021

Density-Functional Tight-Binding Parameters for Bulk Zirconium: A Case Study for Repulsive Potentials

Density-functional tight-binding (DFTB) parameters are presented for the simulation of the bulk phases of zirconium. Electronic parameters were obtained using a band structure fitting strategy, while two-center repulsive potentials were created by particle swarm optimization. As objective functions for the repulsive potential fitting, we employed the Birch–Murnaghan equations of state for hexagonal close-packed (HCP), body-centered cubic (BCC) and ω phases of Zr from density-functional theory (DFT). When fractional atomic coordinates are not allowed to change in the generation of the equation-of-state curves, long-range repulsive DFTB potentials are able to almost perfectly reproduce equilibrium structures, relative DFT energies of the bulk phases, and bulk moduli. However, the same potentials lead to artifacts in the DFTB potential energy surfaces when atom positions in the unit cell are allowed to fully relax during the change of unit cell parameters. Finally, conventional short-range repulsive DFTB potentials, while inferior in their ability to reproduce DFT bulk energetics, are able to correctly reproduce the qualitative shape of the DFT potential energy surfaces, including the location of global minima, and can therefore be considered more transferable.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2014

Molecular dynamics simulation studies of structural and dynamical properties of rapidly quenched Al

The structural and dynamical properties of rapidly quenched Al are studied by molecular dynamics simulations. The pair-correlation function of high temperature liquid Al agrees well with the experimental results. Different cooling rates are applied with high cooling rates leading to glass formation, while low cooling rates leading to crystallization. The local structures are characterized by Honeycutt–Andersen indices and Voronoi tessellation analysis. The results show that for high cooling rates, the local structures of the liquid and glassy Al are predominated by icosahedral clusters, together with considerable amount of face-centered cubic and hexagonal close packed short-range orders. These short-range order results are further confirmed using the recently developed atomic cluster alignment method. Moreover, the atomic cluster alignment clearly shows the crystal nucleation process in supercooled liquid of Al. Finally, the mean square displacement for the liquid is also analyzed, and the corresponding diffusion coefficient as a function of temperature is calculated.

36 MATERIALS SCIENCE↗
DOE OSTI2019

Electronic Structure Calculations of Oxygen Atom Transport Energetics in the Presence of Screw Dislocations in Tungsten

Plastic flow in body-centered cubic (bcc) alloys is governed by the thermally-activated motion of screw dislocations in close-packed planes. In bcc interstitial solid solutions, solute diffusion can occur at very fast rates owing to low migration energies and solute concentrations. Under mechanical loading, solutes may move on the same or similar time scale as dislocations glide, even at low temperatures, potentially resulting in very rich co-evolution processes that may have important effects in the overall material response. It is therefore important to accurately quantify the coupling between interstitial impurities and dislocations, so that larger-scale models can correctly account for their interactions. In this paper, we use electronic structure calculations to obtain the energetics of oxygen diffusion under stress and its interaction energy with screw dislocation cores in bcc tungsten. We find that oxygen atoms preferentially migrate from tetrahedral to tetrahedral site with an energy of 0.2 eV. This energy couples only weakly to hydrostatic and deviatoric deformations, with activation volumes of less than 0.02 and 0.02 b 3 , respectively. The strongest effect is found for the inelastic interaction between O atoms and screw dislocation cores, which leads to attractive energies between 1.2 and 1.9 eV and sometimes triggers a transformation of the screw dislocation core from an easy core configuration to a hard core configuration.

36 MATERIALS SCIENCE↗
DOE OSTI2017

Structurally Ordered Nanowire Formation from Co-Assembly of DNA Origami and Collagen-Mimetic Peptides

In this paper, we describe the co-assembly of two different building units: collagen-mimetic peptides and DNA origami. Two peptides CP ++ and sCP ++ are designed with a sequence comprising a central block (Pro-Hyp-Gly) and two positively charged domains (Pro-Arg-Gly) at both N- and C-termini. Co-assembly of peptides and DNA origami two-layer (TL) nanosheets affords the formation of one-dimensional nanowires with repeating periodicity of similar to 10 nm. Structural analyses suggest a face-to-face stacking of DNA nanosheets with peptides aligned perpendicularly to the sheet surfaces. We demonstrate the potential of selective peptide-DNA association between face-to-face and edge-to-edge packing by tailoring the size of DNA nanostructures. Finally, this study presents an attractive strategy to create hybrid biomolecular assemblies from peptide and DNA-based building blocks that takes advantage of the intrinsic chemical and physical properties of the respective components to encode structural and, potentially, functional complexity within readily accessible biomimetic materials.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2020

Characterization of SETD3 methyltransferase–mediated protein methionine methylation

Most characterized protein methylation events encompass arginine and lysine N-methylation, and only a few cases of protein methionine thiomethylation have been reported. Newly discovered oncohistone mutations include lysine-to-methionine substitutions at positions 27 and 36 of histone H3.3. In these cases, the methionine substitution localizes to the active-site pocket of the corresponding histone lysine methyltransferase, thereby inhibiting the respective transmethylation activity. SET domain–containing 3 (SETD3) is a protein (i.e. actin) histidine methyltransferase. Here, we generated an actin variant in which the histidine target of SETD3 was substituted with methionine. As for previously characterized histone SET domain proteins, the methionine substitution substantially (76-fold) increased binding affinity for SETD3 and inhibited SETD3 activity on histidine. Unexpectedly, SETD3 was active on the substituted methionine, generating S-methylmethionine in the context of actin peptide. The ternary structure of SETD3 in complex with the methionine-containing actin peptide at 1.9 Å resolution revealed that the hydrophobic thioether side chain is packed by the aromatic rings of Tyr 312 and Trp 273 , as well as the hydrocarbon side chain of Ile 310 . Our results suggest that placing methionine properly in the active site—within close proximity to and in line with the incoming methyl group of SAM—would allow some SET domain proteins to selectively methylate methionine in proteins.

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

Turbulent flow characteristics in an 84-pin rod bundle for typical and damaged spacer grids

Hexagonal rod bundles arranged in a tightly packed triangular lattice are extensively used for heat transfer and energy generation applications. Staggered spacer grids are used to maintain the structural integrity of gas-cooled fast reactor (GFR) fuel assemblies, while inducing localized turbulence in flow. Damage to these spacer grids results in a disruption of flow fields within these hexagonal fuel bundles. Experimental flow visualizations are critical to identify the differences in local flow properties that the structural damage may cause. This experimental research investigates the flow-field characteristics at a near-wall and center plane in a prototypical 84-pin GFR fuel assembly. Newly installed typical spacers and spacers subject to naturally occurring damage due to material degradation over prolonged experimentation were investigated. Velocity fields were acquired by utilizing the matched-index-of-refraction method to obtain time-resolved particle image velocimetry measurements for a Reynolds number of 12 000. Reynolds decomposition statistical results divulged differences in the time-averaged velocity, velocity fluctuations, flow anisotropy, and Reynolds stress distributions. Galilean decomposition demarcated the influence of spacer grid damage on the velocity fields. To extract turbulent structures and elucidate mechanisms of flow instabilities, proper orthogonal decomposition analysis was employed. Reduced order flow reconstructions enabled the application of vortex identification algorithms to determine the spatial and statistical characteristics of vortices generated. This research work provides unique experimental data on the spacer grid condition-dependent flow. The results offer a deeper understanding of fluid dynamics behavior to support GFR rod bundle design efforts and computational fluid dynamics model validation.

36 MATERIALS SCIENCE↗